MMsINC Database Search


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MMsINC code: MMs00706359

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

O1CCc2c(cccc2)C1CNC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO2/c27-25(26-18-24-22-14-8-7-13-21(22)15-16-28-24)17-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,23-24H,15-18H2,(H,26,27)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.027 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -5.21127	SlogP: 4.73427	Reactive groups: 0

Topological Properties
Globularity: 0.0636107	Sterimol/B1: 2.81647	Sterimol/B2: 4.04551	Sterimol/B3: 4.10572
Sterimol/B4: 8.68356	Sterimol/L: 18.029

Surface and Volume Properties
Accessible surface: 678.357	Positive charged surface: 430.746	Negative charged surface: 247.611	Volume: 380.5
Hydrophobic surface: 639.917	Hydrophilic surface: 38.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.