MMsINC Database Search


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MMsINC code: MMs02456743

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

OC1(CCN(CC1)c1c2c(nc3c1cccc3)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.597 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -5.86525	SlogP: 5.1875	Reactive groups: 0

Topological Properties
Globularity: 0.0547201	Sterimol/B1: 3.59413	Sterimol/B2: 3.64971	Sterimol/B3: 5.37984
Sterimol/B4: 6.86276	Sterimol/L: 16.5129

Surface and Volume Properties
Accessible surface: 597.055	Positive charged surface: 351.492	Negative charged surface: 238.628	Volume: 353.5
Hydrophobic surface: 535.63	Hydrophilic surface: 61.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.