MMsINC Database Search


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MMsINC code: MMs01114320

Type: Neutral
Formula: C₂₈H₂₃NO

SMILES:

O=C(N(c1ccccc1)c1ccccc1)C1CC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H23NO/c30-27(29(24-17-9-3-10-18-24)25-19-11-4-12-20-25)26-21-28(26,22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,26H,21H2/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.471 kcal/mol

Physical Properties
Molecular Weight: 389.498 g/mol	logS: -6.75832	SlogP: 6.3575	Reactive groups: 0

Topological Properties
Globularity: 0.167183	Sterimol/B1: 2.56242	Sterimol/B2: 3.75521	Sterimol/B3: 4.29036
Sterimol/B4: 11.2313	Sterimol/L: 15.4523

Surface and Volume Properties
Accessible surface: 670.566	Positive charged surface: 381.458	Negative charged surface: 289.108	Volume: 404.5
Hydrophobic surface: 657.533	Hydrophilic surface: 13.033

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

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Ions/Tautomers related molecules: no related molecules available.