MMsINC Database Search


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MMsINC code: MMs03852575

Type: Neutral
Formula: C₁₉H₂₂ClN₃O

SMILES:

Clc1ccccc1CNC(=O)C1CCN(CC1)Cc1ncccc1

InChI:

InChI=1/C19H22ClN3O/c20-18-7-2-1-5-16(18)13-22-19(24)15-8-11-23(12-9-15)14-17-6-3-4-10-21-17/h1-7,10,15H,8-9,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3124 kcal/mol

Physical Properties
Molecular Weight: 343.858 g/mol	logS: -3.13473	SlogP: 3.7962	Reactive groups: 0

Topological Properties
Globularity: 0.0632718	Sterimol/B1: 2.48652	Sterimol/B2: 4.26662	Sterimol/B3: 4.98944
Sterimol/B4: 5.83123	Sterimol/L: 16.7141

Surface and Volume Properties
Accessible surface: 611.88	Positive charged surface: 396.101	Negative charged surface: 215.778	Volume: 333.875
Hydrophobic surface: 549.362	Hydrophilic surface: 62.518

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

MMs03852576
PUBCHEM-ZINC06756779