MMsINC Database Search


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MMsINC code: MMs01165453

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCN(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H23ClN4O/c1-15-7-6-8-16(13-15)26-20(21(27)23-11-12-25(2)3)14-19(24-26)17-9-4-5-10-18(17)22/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3603 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -5.33912	SlogP: 3.79252	Reactive groups: 0

Topological Properties
Globularity: 0.0426468	Sterimol/B1: 2.42622	Sterimol/B2: 2.51553	Sterimol/B3: 4.58734
Sterimol/B4: 12.287	Sterimol/L: 16.9026

Surface and Volume Properties
Accessible surface: 674.535	Positive charged surface: 433.225	Negative charged surface: 241.31	Volume: 372.875
Hydrophobic surface: 626.176	Hydrophilic surface: 48.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs01165454
COMGENEX-ZINC04876240