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MMsINC code: MMs00782343

Type: Ionized
Formula: C₂₇H₃₁N₂O+

SMILES:

O=C(N1CCC([NH+](Cc2ccccc2)CCc2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C27H30N2O/c30-27(25-14-8-3-9-15-25)28-20-17-26(18-21-28)29(22-24-12-6-2-7-13-24)19-16-23-10-4-1-5-11-23/h1-15,26H,16-22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.739 kcal/mol

Physical Properties
Molecular Weight: 399.558 g/mol	logS: -5.44817	SlogP: 3.88537	Reactive groups: 0

Topological Properties
Globularity: 0.112925	Sterimol/B1: 2.48428	Sterimol/B2: 3.52181	Sterimol/B3: 4.47641
Sterimol/B4: 11.8808	Sterimol/L: 16.0205

Surface and Volume Properties
Accessible surface: 721.645	Positive charged surface: 444.688	Negative charged surface: 276.957	Volume: 430.5
Hydrophobic surface: 676.579	Hydrophilic surface: 45.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Parent related molecule:

MMs00782342
CHEMBRIDGE-ZINC04744047