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MMsINC code: MMs00573277

Type: Ionized
Formula: C₂₇H₂₇N₂O₂+

SMILES:

OC(C#CC[NH+]1CCN(CC1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H26N2O2/c30-26(23-11-4-1-5-12-23)29-21-19-28(20-22-29)18-10-17-27(31,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,31H,18-22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.328 kcal/mol

Physical Properties
Molecular Weight: 411.525 g/mol	logS: -5.70886	SlogP: 2.27831	Reactive groups: 0

Topological Properties
Globularity: 0.118908	Sterimol/B1: 2.94536	Sterimol/B2: 4.132	Sterimol/B3: 6.46707
Sterimol/B4: 7.51483	Sterimol/L: 18.0462

Surface and Volume Properties
Accessible surface: 747.472	Positive charged surface: 478.925	Negative charged surface: 268.547	Volume: 429.375
Hydrophobic surface: 650.546	Hydrophilic surface: 96.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00573276
CHEMBLOCK-ZINC04721356