MMsINC Database Search


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MMsINC code: MMs00855643

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1C(O)c1ccccc1)cccc2

InChI:

InChI=1/C21H17ClN2O/c22-17-10-6-7-15(13-17)14-24-19-12-5-4-11-18(19)23-21(24)20(25)16-8-2-1-3-9-16/h1-13,20,25H,14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5784 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.57152	SlogP: 5.1816	Reactive groups: 0

Topological Properties
Globularity: 0.166073	Sterimol/B1: 3.1835	Sterimol/B2: 4.90649	Sterimol/B3: 6.11429
Sterimol/B4: 7.42335	Sterimol/L: 14.5843

Surface and Volume Properties
Accessible surface: 586.034	Positive charged surface: 272.545	Negative charged surface: 313.488	Volume: 331.625
Hydrophobic surface: 525.043	Hydrophilic surface: 60.991

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

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Ions/Tautomers related molecules: no related molecules available.