MMsINC Database Search


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MMsINC code: MMs02883010

Type: Neutral
Formula: C₂₈H₂₅NO

SMILES:

O1C(CC(N(C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H25NO/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)30-28(24-17-9-3-10-18-24)29(26)25-19-11-4-12-20-25/h1-20,26-28H,21H2/t26-,27-,28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.697 kcal/mol

Physical Properties
Molecular Weight: 391.514 g/mol	logS: -6.98997	SlogP: 7.3812	Reactive groups: 0

Topological Properties
Globularity: 0.20584	Sterimol/B1: 2.57823	Sterimol/B2: 2.66996	Sterimol/B3: 6.31151
Sterimol/B4: 10.496	Sterimol/L: 15.7443

Surface and Volume Properties
Accessible surface: 639.643	Positive charged surface: 373.752	Negative charged surface: 265.892	Volume: 398
Hydrophobic surface: 635.824	Hydrophilic surface: 3.8190000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.