MMsINC Database Search


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

MMsINC code: MMs00677585

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(N2C(=O)C(Nc3cc(ccc3)C)CC2=O)c(cc1)C

InChI:

InChI=1/C18H17ClN2O2/c1-11-4-3-5-14(8-11)20-15-10-17(22)21(18(15)23)16-9-13(19)7-6-12(16)2/h3-9,15,20H,10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1509 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.85853	SlogP: 3.70084	Reactive groups: 0

Topological Properties
Globularity: 0.126748	Sterimol/B1: 4.09555	Sterimol/B2: 4.50471	Sterimol/B3: 4.76974
Sterimol/B4: 5.36676	Sterimol/L: 15.8543

Surface and Volume Properties
Accessible surface: 569.365	Positive charged surface: 285.014	Negative charged surface: 284.35	Volume: 306.25
Hydrophobic surface: 498.676	Hydrophilic surface: 70.689

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.