MMsINC Database Search


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MMsINC code: MMs00869746

Type: Neutral
Formula: C₂₇H₃₂N₂O

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C27H32N2O/c1-3-5-7-9-22-12-19-26(28-20-22)23-13-15-24(16-14-23)27(30)29-25-17-10-21(11-18-25)8-6-4-2/h10-20H,3-9H2,1-2H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3995 kcal/mol

Physical Properties
Molecular Weight: 400.566 g/mol	logS: -8.73284	SlogP: 7.07614	Reactive groups: 0

Topological Properties
Globularity: 0.021299	Sterimol/B1: 2.50502	Sterimol/B2: 3.00339	Sterimol/B3: 5.0305
Sterimol/B4: 5.31519	Sterimol/L: 27.8335

Surface and Volume Properties
Accessible surface: 789.293	Positive charged surface: 524.76	Negative charged surface: 259.355	Volume: 433.125
Hydrophobic surface: 693.324	Hydrophilic surface: 95.969

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.