MMsINC Database Search


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

MMsINC code: MMs00265751

Type: Ionized
Formula: C₂₀H₂₇N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CC[NH+](CC1)C)C

InChI:

InChI=1/C20H26N6O3/c1-22-9-11-25(12-10-22)19-21-17-16(18(28)24(3)20(29)23(17)2)26(19)13-15(27)14-7-5-4-6-8-14/h4-8,15,27H,9-13H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.672 kcal/mol

Physical Properties
Molecular Weight: 399.475 g/mol	logS: -2.80518	SlogP: -0.0449	Reactive groups: 0

Topological Properties
Globularity: 0.109686	Sterimol/B1: 2.31993	Sterimol/B2: 3.45415	Sterimol/B3: 4.78282
Sterimol/B4: 8.3899	Sterimol/L: 14.9003

Surface and Volume Properties
Accessible surface: 614.503	Positive charged surface: 498.275	Negative charged surface: 116.228	Volume: 383.625
Hydrophobic surface: 456.528	Hydrophilic surface: 157.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00265750
ASINEX-ZINC02224488