MMsINC Database Search


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MMsINC code: MMs02547414

Type: Neutral
Formula: C₁₉H₂₁ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1CN1CCNCC1

InChI:

InChI=1/C19H21ClN4/c1-14-6-9-24-17(13-23-10-7-21-8-11-23)19(22-18(24)12-14)15-2-4-16(20)5-3-15/h2-6,9,12,21H,7-8,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2265 kcal/mol

Physical Properties
Molecular Weight: 340.858 g/mol	logS: -4.01574	SlogP: 3.7627	Reactive groups: 0

Topological Properties
Globularity: 0.0880653	Sterimol/B1: 3.12894	Sterimol/B2: 3.99137	Sterimol/B3: 6.14074
Sterimol/B4: 6.56329	Sterimol/L: 15.3425

Surface and Volume Properties
Accessible surface: 574.278	Positive charged surface: 354.853	Negative charged surface: 219.426	Volume: 331.625
Hydrophobic surface: 520.991	Hydrophilic surface: 53.287

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

MMs02547416
OAKWOOD-ZINC02599637