MMsINC Database Search


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MMsINC code: MMs01135235

Type: Ionized
Formula: C₂₀H₂₂ClN₄O+

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCC[NH+](C)C)-c1ccccc1

InChI:

InChI=1/C20H21ClN4O/c1-24(2)13-12-22-20(26)19-14-17(15-8-4-3-5-9-15)23-25(19)18-11-7-6-10-16(18)21/h3-11,14H,12-13H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.068 kcal/mol

Physical Properties
Molecular Weight: 369.876 g/mol	logS: -4.84081	SlogP: 2.067	Reactive groups: 0

Topological Properties
Globularity: 0.0415151	Sterimol/B1: 3.01065	Sterimol/B2: 4.28069	Sterimol/B3: 4.43039
Sterimol/B4: 6.63767	Sterimol/L: 18.3353

Surface and Volume Properties
Accessible surface: 634.821	Positive charged surface: 393.474	Negative charged surface: 241.347	Volume: 361.75
Hydrophobic surface: 525.123	Hydrophilic surface: 109.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01135234
COMGENEX-ZINC04379688