MMsINC Database Search


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MMsINC code: MMs00649038

Type: Neutral
Formula: C₂₁H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)CCNc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C21H19ClN2O/c22-19-5-3-18(4-6-19)21(25)11-14-24-20-7-1-16(2-8-20)15-17-9-12-23-13-10-17/h1-10,12-13,24H,11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7533 kcal/mol

Physical Properties
Molecular Weight: 350.849 g/mol	logS: -4.75504	SlogP: 5.01067	Reactive groups: 0

Topological Properties
Globularity: 0.040213	Sterimol/B1: 2.68045	Sterimol/B2: 2.90801	Sterimol/B3: 4.758
Sterimol/B4: 6.12351	Sterimol/L: 20.6731

Surface and Volume Properties
Accessible surface: 628.231	Positive charged surface: 372.098	Negative charged surface: 256.133	Volume: 344.375
Hydrophobic surface: 564.354	Hydrophilic surface: 63.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.