MMsINC Database Search


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MMsINC code: MMs00535215

Type: Neutral
Formula: C₂₇H₃₂N₂O

SMILES:

O(CCCC)c1ccc(cc1)C1N(CCN1c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C27H32N2O/c1-4-5-20-30-26-16-10-23(11-17-26)27-28(24-12-6-21(2)7-13-24)18-19-29(27)25-14-8-22(3)9-15-25/h6-17,27H,4-5,18-20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=240.394 kcal/mol

Physical Properties
Molecular Weight: 400.566 g/mol	logS: -6.87393	SlogP: 6.60324	Reactive groups: 0

Topological Properties
Globularity: 0.107716	Sterimol/B1: 4.03373	Sterimol/B2: 4.91181	Sterimol/B3: 5.27573
Sterimol/B4: 8.87031	Sterimol/L: 19.8007

Surface and Volume Properties
Accessible surface: 739.389	Positive charged surface: 495.353	Negative charged surface: 244.036	Volume: 423.875
Hydrophobic surface: 691.89	Hydrophilic surface: 47.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.