MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC04952300

MMsINC code: MMs00972485

Type: Ionized
Formula: C₂₂H₂₉N₆O₃+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C(C(=O)C)C)CN1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H28N6O3/c1-15(16(2)29)28-18(23-20-19(28)21(30)24-22(31)25(20)3)14-27-11-9-26(10-12-27)13-17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3,(H,24,30,31)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4986 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.513 g/mol	logS: -2.95375	SlogP: 0.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0965065	Sterimol/B1: 2.59306	Sterimol/B2: 3.82394	Sterimol/B3: 5.80518
Sterimol/B4: 8.54813	Sterimol/L: 16.9455

Surface and Volume Properties
Accessible surface: 695.271	Positive charged surface: 499.073	Negative charged surface: 196.199	Volume: 414.625
Hydrophobic surface: 509.233	Hydrophilic surface: 186.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00972484
CHEMDIV-ZINC04952300