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MMsINC code: MMs01854486

Type: Neutral
Formula: C₂₃H₃₁ClN₅+

SMILES:

Clc1ccc(cc1)-c1c2n(nc1C)C(N1CC[NH+](CC1)CC)=CC(=N2)C(C)(C)C

InChI:

InChI=1/C23H30ClN5/c1-6-27-11-13-28(14-12-27)20-15-19(23(3,4)5)25-22-21(16(2)26-29(20)22)17-7-9-18(24)10-8-17/h7-10,15H,6,11-14H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.264 kcal/mol

Physical Properties
Molecular Weight: 412.989 g/mol	logS: -5.59217	SlogP: 3.66292	Reactive groups: 0

Topological Properties
Globularity: 0.0732224	Sterimol/B1: 3.63302	Sterimol/B2: 3.74085	Sterimol/B3: 4.49915
Sterimol/B4: 7.79801	Sterimol/L: 18.52

Surface and Volume Properties
Accessible surface: 709.63	Positive charged surface: 481.93	Negative charged surface: 227.7	Volume: 421.625
Hydrophobic surface: 604.988	Hydrophilic surface: 104.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01854487
IBS-ZINC02408807