MMsINC Database Search


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

MMsINC code: MMs00441242

Type: Ionized
Formula: C₂₀H₂₅N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CC[NH+](CC1)CC=C)C

InChI:

InChI=1/C20H24N6O2/c1-3-9-24-10-12-25(13-11-24)19-21-17-16(18(27)22-20(28)23(17)2)26(19)14-15-7-5-4-6-8-15/h3-8H,1,9-14H2,2H3,(H,22,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5773 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -3.60994	SlogP: 0.3883	Reactive groups: 0

Topological Properties
Globularity: 0.129581	Sterimol/B1: 2.18228	Sterimol/B2: 3.36873	Sterimol/B3: 4.79006
Sterimol/B4: 10.3045	Sterimol/L: 16.9768

Surface and Volume Properties
Accessible surface: 639.413	Positive charged surface: 456.28	Negative charged surface: 183.133	Volume: 371
Hydrophobic surface: 427.938	Hydrophilic surface: 211.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00441241
ASINEX-ZINC05147902