MMsINC Database Search


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MMsINC code: MMs00815660

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C24H21NO2/c1-18(19-11-5-2-6-12-19)25-27-23(26)22-17-24(22,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3/b25-18+/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.787 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -5.67396	SlogP: 4.96	Reactive groups: 0

Topological Properties
Globularity: 0.0731099	Sterimol/B1: 2.80896	Sterimol/B2: 3.79091	Sterimol/B3: 4.55003
Sterimol/B4: 8.76403	Sterimol/L: 17.6495

Surface and Volume Properties
Accessible surface: 648.624	Positive charged surface: 365.1	Negative charged surface: 283.525	Volume: 364.375
Hydrophobic surface: 603.374	Hydrophilic surface: 45.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.