MMsINC Database Search


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MMsINC code: MMs02904397

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O=C(NCCCCc1c2c3c4c(cc2)cccc4ccc3cc1)C=C

InChI:

InChI=1/C23H21NO/c1-2-21(25)24-15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)23(19)22(17)18/h2,5,7-14H,1,3-4,6,15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.427 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -7.89084	SlogP: 5.20887	Reactive groups: 0

Topological Properties
Globularity: 0.0410771	Sterimol/B1: 2.63615	Sterimol/B2: 4.41747	Sterimol/B3: 4.57572
Sterimol/B4: 6.33262	Sterimol/L: 19.6266

Surface and Volume Properties
Accessible surface: 611.753	Positive charged surface: 334.986	Negative charged surface: 244.357	Volume: 339.125
Hydrophobic surface: 521.116	Hydrophilic surface: 90.637

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.