MMsINC Database Search


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MMsINC code: MMs02148216

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O=C(Nc1ccccc1)N1CCC(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O/c28-25(26-23-14-8-3-9-15-23)27-18-16-22(17-19-27)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24H,16-19H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1324 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -5.73619	SlogP: 5.7626	Reactive groups: 0

Topological Properties
Globularity: 0.0726661	Sterimol/B1: 2.27601	Sterimol/B2: 3.49794	Sterimol/B3: 4.39088
Sterimol/B4: 9.35209	Sterimol/L: 17.7021

Surface and Volume Properties
Accessible surface: 652.599	Positive charged surface: 404.933	Negative charged surface: 247.667	Volume: 380.875
Hydrophobic surface: 619.978	Hydrophilic surface: 32.621

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.