MMsINC Database Search


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MMsINC code: MMs02361619

Type: Neutral
Formula: C₂₅H₃₀N₂O₂

SMILES:

O=C1N(CCCc2ccccc2)C(=O)N(CCCc2ccccc2)C(=C1)CCC

InChI:

InChI=1/C25H30N2O2/c1-2-11-23-20-24(28)27(19-10-17-22-14-7-4-8-15-22)25(29)26(23)18-9-16-21-12-5-3-6-13-21/h3-8,12-15,20H,2,9-11,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7153 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -5.2865	SlogP: 5.20014	Reactive groups: 0

Topological Properties
Globularity: 0.077074	Sterimol/B1: 2.12882	Sterimol/B2: 3.40541	Sterimol/B3: 5.55926
Sterimol/B4: 11.0588	Sterimol/L: 19.7546

Surface and Volume Properties
Accessible surface: 728.49	Positive charged surface: 449.525	Negative charged surface: 278.964	Volume: 410.25
Hydrophobic surface: 644.085	Hydrophilic surface: 84.405

Pharmacophoric Properties
Hydrogen bond donors: 0	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.