MMsINC Database Search


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MMsINC code: MMs02271557

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc2Oc3c(cccc3C)C(NC(=O)CN(C)C)c2cc1

InChI:

InChI=1/C18H19ClN2O2/c1-11-5-4-6-14-17(20-16(22)10-21(2)3)13-8-7-12(19)9-15(13)23-18(11)14/h4-9,17H,10H2,1-3H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9559 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.64051	SlogP: 3.61682	Reactive groups: 0

Topological Properties
Globularity: 0.0326212	Sterimol/B1: 2.63427	Sterimol/B2: 3.52037	Sterimol/B3: 5.25291
Sterimol/B4: 8.05895	Sterimol/L: 15.5403

Surface and Volume Properties
Accessible surface: 564.188	Positive charged surface: 350.014	Negative charged surface: 214.175	Volume: 311.75
Hydrophobic surface: 530.562	Hydrophilic surface: 33.626

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.