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MMsINC code: MMs00265788

Type: Ionized
Formula: C₂₀H₂₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C20H26N6O2/c1-4-24-9-11-25(12-10-24)19-21-17-16(18(27)22-20(28)23(17)3)26(19)13-15-8-6-5-7-14(15)2/h5-8H,4,9-13H2,1-3H3,(H,22,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5338 kcal/mol

Physical Properties
Molecular Weight: 383.476 g/mol	logS: -3.91484	SlogP: 0.53062	Reactive groups: 0

Topological Properties
Globularity: 0.156933	Sterimol/B1: 3.2403	Sterimol/B2: 3.5684	Sterimol/B3: 4.39475
Sterimol/B4: 7.56841	Sterimol/L: 16.4339

Surface and Volume Properties
Accessible surface: 602.233	Positive charged surface: 449.341	Negative charged surface: 152.892	Volume: 376.375
Hydrophobic surface: 417.434	Hydrophilic surface: 184.799

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

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Parent related molecule:

MMs00265787
ASINEX-ZINC02225531