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MMsINC code: MMs00642813

Type: Ionized
Formula: C₂₆H₂₇N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C\C=C\c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H26N2O/c29-26(25-15-13-24(14-16-25)23-11-5-2-6-12-23)28-20-18-27(19-21-28)17-7-10-22-8-3-1-4-9-22/h1-16H,17-21H2/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.276 kcal/mol

Physical Properties
Molecular Weight: 383.515 g/mol	logS: -6.14746	SlogP: 3.4077	Reactive groups: 0

Topological Properties
Globularity: 0.0362599	Sterimol/B1: 3.43757	Sterimol/B2: 4.30351	Sterimol/B3: 4.47782
Sterimol/B4: 4.5661	Sterimol/L: 23.9558

Surface and Volume Properties
Accessible surface: 726.667	Positive charged surface: 459.875	Negative charged surface: 261.51	Volume: 406.75
Hydrophobic surface: 664.259	Hydrophilic surface: 62.408

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:

MMs00642812
CHEMBRIDGE-ZINC00752266