MMsINC Database Search


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MMsINC code: MMs03264555

Type: Neutral
Formula: C₂₅H₃₀N₂O

SMILES:

O(CC)c1cc2c(nc(cc2)\C=C\c2ccc(N(CCC)CCC)cc2)cc1

InChI:

InChI=1/C25H30N2O/c1-4-17-27(18-5-2)23-13-8-20(9-14-23)7-11-22-12-10-21-19-24(28-6-3)15-16-25(21)26-22/h7-16,19H,4-6,17-18H2,1-3H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7012 kcal/mol

Physical Properties
Molecular Weight: 374.528 g/mol	logS: -5.73658	SlogP: 6.4303	Reactive groups: 0

Topological Properties
Globularity: 0.0136593	Sterimol/B1: 2.10573	Sterimol/B2: 2.52075	Sterimol/B3: 3.73438
Sterimol/B4: 8.67154	Sterimol/L: 22.3307

Surface and Volume Properties
Accessible surface: 733.335	Positive charged surface: 476.307	Negative charged surface: 251.718	Volume: 406.75
Hydrophobic surface: 624.876	Hydrophilic surface: 108.459

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.