MMsINC Database Search


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

MMsINC code: MMs00978851

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)CC)ccc1

InChI:

InChI=1/C20H21ClN2O/c1-2-14-8-10-15(11-9-14)19-22-12-4-7-18(22)20(24)23(19)17-6-3-5-16(21)13-17/h3,5-6,8-11,13,18-19H,2,4,7,12H2,1H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.316 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -5.45215	SlogP: 4.50767	Reactive groups: 0

Topological Properties
Globularity: 0.146855	Sterimol/B1: 3.06165	Sterimol/B2: 4.31605	Sterimol/B3: 4.56988
Sterimol/B4: 7.24672	Sterimol/L: 14.0573

Surface and Volume Properties
Accessible surface: 545.324	Positive charged surface: 328.484	Negative charged surface: 216.84	Volume: 326.75
Hydrophobic surface: 487.007	Hydrophilic surface: 58.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.