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MMsINC code: MMs00325199

Type: Ionized
Formula: C₂₁H₂₇N₆O₂+

SMILES:

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

InChI:

InChI=1/C21H26N6O2/c1-4-9-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-12-10-25(11-13-26)14-16-8-6-5-7-15(16)2/h4-8H,1,9-14H2,2-3H3,(H,23,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1156 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -4.08386	SlogP: 1.11502	Reactive groups: 0

Topological Properties
Globularity: 0.103915	Sterimol/B1: 2.05578	Sterimol/B2: 5.13233	Sterimol/B3: 5.94008
Sterimol/B4: 6.84538	Sterimol/L: 17.9667

Surface and Volume Properties
Accessible surface: 664.71	Positive charged surface: 468.788	Negative charged surface: 195.922	Volume: 390.125
Hydrophobic surface: 452.164	Hydrophilic surface: 212.546

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:

MMs00325198
ASINEX-ZINC04316456