MMsINC Database Search


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MMsINC code: MMs00632211

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H20N2O/c1-15-11-16(2)13-19(12-15)21(24)23-20-5-3-17(4-6-20)14-18-7-9-22-10-8-18/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)=92.6867 kcal/mol

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

Topological Properties
Globularity: 0.0435898	Sterimol/B1: 2.04285	Sterimol/B2: 3.73634	Sterimol/B3: 4.23922
Sterimol/B4: 7.14835	Sterimol/L: 17.8004

Surface and Volume Properties
Accessible surface: 594.908	Positive charged surface: 388.769	Negative charged surface: 206.139	Volume: 325.5
Hydrophobic surface: 542.334	Hydrophilic surface: 52.574

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.