MMsINC Database Search


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MMsINC code: MMs01874037

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CCCCC1c1cccnc1

InChI:

InChI=1/C19H18ClN3O/c20-15-6-7-16-14(10-15)11-17(22-16)19(24)23-9-2-1-5-18(23)13-4-3-8-21-12-13/h3-4,6-8,10-12,18,22H,1-2,5,9H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.004 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -3.86604	SlogP: 4.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0809148	Sterimol/B1: 2.78282	Sterimol/B2: 2.86274	Sterimol/B3: 4.39322
Sterimol/B4: 8.19904	Sterimol/L: 15.2705

Surface and Volume Properties
Accessible surface: 569.815	Positive charged surface: 334.822	Negative charged surface: 229.012	Volume: 312.5
Hydrophobic surface: 528.778	Hydrophilic surface: 41.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.