MMsINC Database Search


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MMsINC code: MMs03509285

Type: Neutral
Formula: C₂₄H₂₈N₂O

SMILES:

O=C(NC(CCCCC)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C24H28N2O/c1-4-5-6-9-18(3)25-24(27)21-16-23(19-14-12-17(2)13-15-19)26-22-11-8-7-10-20(21)22/h7-8,10-16,18H,4-6,9H2,1-3H3,(H,25,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5868 kcal/mol

Physical Properties
Molecular Weight: 360.501 g/mol	logS: -7.3905	SlogP: 5.90882	Reactive groups: 0

Topological Properties
Globularity: 0.114738	Sterimol/B1: 2.48743	Sterimol/B2: 4.43251	Sterimol/B3: 6.46594
Sterimol/B4: 10.4761	Sterimol/L: 15.283

Surface and Volume Properties
Accessible surface: 695.169	Positive charged surface: 436.585	Negative charged surface: 247.733	Volume: 387.125
Hydrophobic surface: 609.688	Hydrophilic surface: 85.481

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.