MMsINC Database Search


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MMsINC code: MMs03349686

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(OCC(O)Cn1c2c(nc1)cccc2)C

InChI:

InChI=1/C18H19ClN2O2/c1-13(14-6-8-15(19)9-7-14)23-11-16(22)10-21-12-20-17-4-2-3-5-18(17)21/h2-9,12-13,16,22H,10-11H2,1H3/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2786 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.46809	SlogP: 4.1903	Reactive groups: 0

Topological Properties
Globularity: 0.089483	Sterimol/B1: 2.11322	Sterimol/B2: 3.88301	Sterimol/B3: 4.19108
Sterimol/B4: 6.89102	Sterimol/L: 18.0172

Surface and Volume Properties
Accessible surface: 588.922	Positive charged surface: 335.172	Negative charged surface: 253.75	Volume: 317.75
Hydrophobic surface: 514.884	Hydrophilic surface: 74.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.