MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00849334

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(OCC(O)Cn2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C18H19ClN2O2/c1-12-7-17-18(8-13(12)2)21(11-20-17)9-15(22)10-23-16-5-3-14(19)4-6-16/h3-8,11,15,22H,9-10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.551 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.0229	SlogP: 4.01284	Reactive groups: 0

Topological Properties
Globularity: 0.0509047	Sterimol/B1: 3.5074	Sterimol/B2: 3.69581	Sterimol/B3: 4.05821
Sterimol/B4: 6.16355	Sterimol/L: 19.2329

Surface and Volume Properties
Accessible surface: 595.163	Positive charged surface: 336.422	Negative charged surface: 258.741	Volume: 314.25
Hydrophobic surface: 530.646	Hydrophilic surface: 64.517

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.