MMsINC Database Search


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MMsINC code: MMs01356804

Type: Neutral
Formula: C₂₅H₂₇NO

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)Cc1cc(C)c(cc1)C

InChI:

InChI=1/C25H27NO/c1-19-13-14-21(17-20(19)2)18-25(27)26-16-15-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17,24H,15-16,18H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.504 kcal/mol

Physical Properties
Molecular Weight: 357.497 g/mol	logS: -6.21392	SlogP: 5.18431	Reactive groups: 0

Topological Properties
Globularity: 0.0678744	Sterimol/B1: 3.10947	Sterimol/B2: 4.29812	Sterimol/B3: 4.96091
Sterimol/B4: 6.4718	Sterimol/L: 19.6169

Surface and Volume Properties
Accessible surface: 689.553	Positive charged surface: 425.575	Negative charged surface: 263.978	Volume: 383.125
Hydrophobic surface: 645.743	Hydrophilic surface: 43.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.