MMsINC Database Search


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MMsINC code: MMs02489436

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6718 kcal/mol

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

Topological Properties
Globularity: 0.0970639	Sterimol/B1: 2.6075	Sterimol/B2: 4.33059	Sterimol/B3: 4.73419
Sterimol/B4: 8.58236	Sterimol/L: 15.0307

Surface and Volume Properties
Accessible surface: 581.204	Positive charged surface: 371.021	Negative charged surface: 210.183	Volume: 312.125
Hydrophobic surface: 552.777	Hydrophilic surface: 28.427

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.