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MMsINC code: MMs01219787

Type: Ionized
Formula: C₂₁H₃₀ClN₄O+

SMILES:

Clc1ccccc1-n1nc(CCC)c(C(=O)N2CC[NH+](CC2)C)c1CCC

InChI:

InChI=1/C21H29ClN4O/c1-4-8-17-20(21(27)25-14-12-24(3)13-15-25)19(9-5-2)26(23-17)18-11-7-6-10-16(18)22/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9252 kcal/mol

Physical Properties
Molecular Weight: 389.951 g/mol	logS: -4.39632	SlogP: 2.40114	Reactive groups: 0

Topological Properties
Globularity: 0.209086	Sterimol/B1: 2.18011	Sterimol/B2: 4.09706	Sterimol/B3: 4.75123
Sterimol/B4: 10.9825	Sterimol/L: 15.2465

Surface and Volume Properties
Accessible surface: 673.404	Positive charged surface: 473.377	Negative charged surface: 200.027	Volume: 396.25
Hydrophobic surface: 554.531	Hydrophilic surface: 118.873

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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Parent related molecule:

MMs01219786
COMGENEX-ZINC06873000