MMsINC Database Search


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MMsINC code: MMs02700288

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(C(Nc2c3ncccc3ccc2)C)c(O)cc1

InChI:

InChI=1/C17H15ClN2O/c1-11(14-10-13(18)7-8-16(14)21)20-15-6-2-4-12-5-3-9-19-17(12)15/h2-11,20-21H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9997 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.23733	SlogP: 4.8624	Reactive groups: 0

Topological Properties
Globularity: 0.0589888	Sterimol/B1: 2.21965	Sterimol/B2: 3.5058	Sterimol/B3: 4.70911
Sterimol/B4: 7.25512	Sterimol/L: 14.2987

Surface and Volume Properties
Accessible surface: 530.097	Positive charged surface: 280.005	Negative charged surface: 243.604	Volume: 282
Hydrophobic surface: 450.993	Hydrophilic surface: 79.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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.