MMsINC Database Search


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MMsINC code: MMs00193236

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C25H26N2O/c28-25(23-10-8-22(9-11-23)21-4-2-1-3-5-21)27-24-12-6-19(7-13-24)18-20-14-16-26-17-15-20/h6-17,21H,1-5,18H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.48 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -7.16109	SlogP: 5.97237	Reactive groups: 0

Topological Properties
Globularity: 0.0463025	Sterimol/B1: 3.16018	Sterimol/B2: 4.0245	Sterimol/B3: 4.61314
Sterimol/B4: 6.12036	Sterimol/L: 20.7213

Surface and Volume Properties
Accessible surface: 675.652	Positive charged surface: 470.487	Negative charged surface: 205.165	Volume: 383.875
Hydrophobic surface: 622.179	Hydrophilic surface: 53.473

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: 1

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Ions/Tautomers related molecules: no related molecules available.