MMsINC Database Search


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MMsINC code: MMs00090604

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

OC(CNc1ccccc1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H20N2O/c24-17(14-22-16-8-2-1-3-9-16)15-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h1-13,17,22,24H,14-15H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0297 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.80373	SlogP: 4.5339	Reactive groups: 0

Topological Properties
Globularity: 0.0592651	Sterimol/B1: 3.55965	Sterimol/B2: 4.01696	Sterimol/B3: 5.94574
Sterimol/B4: 5.97835	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 588.403	Positive charged surface: 326.343	Negative charged surface: 249.83	Volume: 323.625
Hydrophobic surface: 546.201	Hydrophilic surface: 42.202

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

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Ions/Tautomers related molecules: no related molecules available.