MMsINC Database Search


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MMsINC code: MMs01060149

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NC2CC2)c(C)c1C

InChI:

InChI=1/C21H21ClN2O/c1-13-14(2)24(12-15-3-6-17(22)7-4-15)20-10-5-16(11-19(13)20)21(25)23-18-8-9-18/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8161 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.24335	SlogP: 5.11844	Reactive groups: 0

Topological Properties
Globularity: 0.0653088	Sterimol/B1: 2.27095	Sterimol/B2: 3.58849	Sterimol/B3: 4.68591
Sterimol/B4: 10.0398	Sterimol/L: 16.7532

Surface and Volume Properties
Accessible surface: 620.53	Positive charged surface: 329.117	Negative charged surface: 285.608	Volume: 348.25
Hydrophobic surface: 519.67	Hydrophilic surface: 100.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.