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MMsINC code: MMs02339393

Type: Neutral
Formula: C₂₀H₃₂ClN₃+2

SMILES:

Clc1cc2[nH+]cc(C)c(NCC[NH+](CC(C)C)CC(C)C)c2cc1

InChI:

InChI=1/C20H30ClN3/c1-14(2)12-24(13-15(3)4)9-8-22-20-16(5)11-23-19-10-17(21)6-7-18(19)20/h6-7,10-11,14-15H,8-9,12-13H2,1-5H3,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9701 kcal/mol

Physical Properties
Molecular Weight: 349.95 g/mol	logS: -3.97525	SlogP: 3.22452	Reactive groups: 0

Topological Properties
Globularity: 0.0988541	Sterimol/B1: 2.37798	Sterimol/B2: 3.83519	Sterimol/B3: 3.89511
Sterimol/B4: 9.21541	Sterimol/L: 16.0439

Surface and Volume Properties
Accessible surface: 654.303	Positive charged surface: 438.504	Negative charged surface: 211.504	Volume: 376.125
Hydrophobic surface: 510.476	Hydrophilic surface: 143.827

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

MMs02339395
NCID-ZINC01712668