MMsINC Database Search


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MMsINC code: MMs00926161

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(N2C(N3C(CCC3)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H17ClN2O/c19-14-8-10-15(11-9-14)21-17(13-5-2-1-3-6-13)20-12-4-7-16(20)18(21)22/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8072 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.46301	SlogP: 3.9453	Reactive groups: 0

Topological Properties
Globularity: 0.187826	Sterimol/B1: 2.50408	Sterimol/B2: 3.14376	Sterimol/B3: 4.15849
Sterimol/B4: 8.98503	Sterimol/L: 13.5493

Surface and Volume Properties
Accessible surface: 521.582	Positive charged surface: 278.576	Negative charged surface: 243.006	Volume: 293
Hydrophobic surface: 494.861	Hydrophilic surface: 26.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.