MMsINC Database Search


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MMsINC code: MMs00957905

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O/c27-24(25-16-18-26-17-15-19-9-7-8-14-22(19)26)23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-15,17,23H,16,18H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.529 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -5.21319	SlogP: 4.856	Reactive groups: 0

Topological Properties
Globularity: 0.136895	Sterimol/B1: 2.54951	Sterimol/B2: 3.92528	Sterimol/B3: 4.8998
Sterimol/B4: 8.33891	Sterimol/L: 16.8541

Surface and Volume Properties
Accessible surface: 656.51	Positive charged surface: 372.714	Negative charged surface: 277.773	Volume: 365.625
Hydrophobic surface: 608.154	Hydrophilic surface: 48.356

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.