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MMsINC code: MMs02113163

Type: Neutral
Formula: C₂₅H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)C(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27ClN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.856 kcal/mol

Physical Properties
Molecular Weight: 406.957 g/mol	logS: -5.37061	SlogP: 4.9716	Reactive groups: 0

Topological Properties
Globularity: 0.0789067	Sterimol/B1: 2.44254	Sterimol/B2: 3.9497	Sterimol/B3: 4.31782
Sterimol/B4: 9.19224	Sterimol/L: 18.7324

Surface and Volume Properties
Accessible surface: 696.269	Positive charged surface: 408.162	Negative charged surface: 288.107	Volume: 408.375
Hydrophobic surface: 658.038	Hydrophilic surface: 38.231

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

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Ions/Tautomers related molecules

MMs02113164
KEYORGANICS-ZINC03128660