MMsINC Database Search


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MMsINC code: MMs00700933

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NCCCc1ccccc1)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H23NO/c25-23(24-17-7-10-19-8-3-1-4-9-19)18-20-13-15-22(16-14-20)21-11-5-2-6-12-21/h1-6,8-9,11-16H,7,10,17-18H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7382 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.05	SlogP: 4.64504	Reactive groups: 0

Topological Properties
Globularity: 0.0270413	Sterimol/B1: 3.43565	Sterimol/B2: 3.62777	Sterimol/B3: 3.62788
Sterimol/B4: 3.6279	Sterimol/L: 22.7148

Surface and Volume Properties
Accessible surface: 659.932	Positive charged surface: 378.757	Negative charged surface: 270.104	Volume: 348.75
Hydrophobic surface: 615.747	Hydrophilic surface: 44.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.