MMsINC Database Search


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MMsINC code: MMs00114631

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C18H21ClN2O2/c1-11-8-12(2)10-21(9-11)18(22)16-13(3)23-20-17(16)14-6-4-5-7-15(14)19/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4405 kcal/mol

Physical Properties
Molecular Weight: 332.831 g/mol	logS: -4.67192	SlogP: 4.42152	Reactive groups: 0

Topological Properties
Globularity: 0.474655	Sterimol/B1: 2.65657	Sterimol/B2: 3.96858	Sterimol/B3: 5.13049
Sterimol/B4: 7.97768	Sterimol/L: 12.0853

Surface and Volume Properties
Accessible surface: 517.402	Positive charged surface: 304.471	Negative charged surface: 212.93	Volume: 318
Hydrophobic surface: 451.706	Hydrophilic surface: 65.696

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.