MMsINC Database Search


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MMsINC code: MMs02684746

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.266 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.16095	SlogP: 4.54151	Reactive groups: 0

Topological Properties
Globularity: 0.0394939	Sterimol/B1: 3.13321	Sterimol/B2: 3.60054	Sterimol/B3: 4.26422
Sterimol/B4: 4.9408	Sterimol/L: 18.3154

Surface and Volume Properties
Accessible surface: 598.406	Positive charged surface: 380.801	Negative charged surface: 217.605	Volume: 326.5
Hydrophobic surface: 545.18	Hydrophilic surface: 53.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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.