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MMsINC code: MMs02434650

Type: Neutral
Formula: C₂₇H₃₁ClN₂O

SMILES:

Clc1ccccc1C(OCCN1CCN(CC1)Cc1ccccc1C)c1ccccc1

InChI:

InChI=1/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.305 kcal/mol

Physical Properties
Molecular Weight: 435.011 g/mol	logS: -6.18971	SlogP: 5.93412	Reactive groups: 0

Topological Properties
Globularity: 0.0990055	Sterimol/B1: 2.47258	Sterimol/B2: 3.74538	Sterimol/B3: 6.34988
Sterimol/B4: 7.40096	Sterimol/L: 19.4047

Surface and Volume Properties
Accessible surface: 747.575	Positive charged surface: 474.439	Negative charged surface: 273.135	Volume: 443.375
Hydrophobic surface: 741.613	Hydrophilic surface: 5.962

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

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Ions/Tautomers related molecules

MMs02434651
NCID-ZINC05062867