MMsINC Database Search


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MMsINC code: MMs01172813

Type: Neutral
Formula: C₂₅H₂₉ClN₂O₂

SMILES:

Clc1cc(ccc1)Cn1cccc1CN(C(=O)c1ccc(OC)cc1)C(C(C)C)C

InChI:

InChI=1/C25H29ClN2O2/c1-18(2)19(3)28(25(29)21-10-12-24(30-4)13-11-21)17-23-9-6-14-27(23)16-20-7-5-8-22(26)15-20/h5-15,18-19H,16-17H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.415 kcal/mol

Physical Properties
Molecular Weight: 424.972 g/mol	logS: -5.2936	SlogP: 6.4181	Reactive groups: 0

Topological Properties
Globularity: 0.185521	Sterimol/B1: 3.61071	Sterimol/B2: 3.89782	Sterimol/B3: 6.54209
Sterimol/B4: 7.63932	Sterimol/L: 18.4914

Surface and Volume Properties
Accessible surface: 687.207	Positive charged surface: 397.833	Negative charged surface: 289.375	Volume: 420.625
Hydrophobic surface: 590.087	Hydrophilic surface: 97.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.