MMsINC Database Search


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MMsINC code: MMs03152962

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(N(Cc1ccccc1)c1ncccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N2O/c1-16-11-12-19(14-17(16)2)21(24)23(20-10-6-7-13-22-20)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.029 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.01774	SlogP: 4.81184	Reactive groups: 0

Topological Properties
Globularity: 0.0544221	Sterimol/B1: 3.42171	Sterimol/B2: 3.48808	Sterimol/B3: 3.73506
Sterimol/B4: 7.38887	Sterimol/L: 14.5121

Surface and Volume Properties
Accessible surface: 564.27	Positive charged surface: 335.752	Negative charged surface: 228.518	Volume: 322.75
Hydrophobic surface: 528.558	Hydrophilic surface: 35.712

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

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Ions/Tautomers related molecules: no related molecules available.