MMsINC Database Search


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MMsINC code: MMs00244749

Type: Neutral
Formula: C₁₅H₂₁ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)C(C)C)c(cc1)C

InChI:

InChI=1/C15H21ClN2O/c1-11(2)15(19)18-8-6-17(7-9-18)14-10-13(16)5-4-12(14)3/h4-5,10-11H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.335 kcal/mol

Physical Properties
Molecular Weight: 280.799 g/mol	logS: -2.83337	SlogP: 2.95302	Reactive groups: 0

Topological Properties
Globularity: 0.103621	Sterimol/B1: 1.969	Sterimol/B2: 3.23396	Sterimol/B3: 4.25576
Sterimol/B4: 8.00381	Sterimol/L: 14.3549

Surface and Volume Properties
Accessible surface: 514.37	Positive charged surface: 321.243	Negative charged surface: 193.127	Volume: 276.375
Hydrophobic surface: 440.514	Hydrophilic surface: 73.856

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

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Ions/Tautomers related molecules: no related molecules available.