MMsINC Database Search


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MMsINC code: MMs02711202

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1cc2c(cc1)C(c1ncccc1CC2)=C1CCN(CC1)C(=O)C

InChI:

InChI=1/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.965 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -3.79938	SlogP: 4.09503	Reactive groups: 0

Topological Properties
Globularity: 0.164082	Sterimol/B1: 3.67081	Sterimol/B2: 4.2742	Sterimol/B3: 6.36085
Sterimol/B4: 7.02912	Sterimol/L: 13.7705

Surface and Volume Properties
Accessible surface: 568.044	Positive charged surface: 346.159	Negative charged surface: 221.885	Volume: 336.75
Hydrophobic surface: 522.801	Hydrophilic surface: 45.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.