MMsINC Database Search


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MMsINC code: MMs02697797

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.304 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.92303	SlogP: 5.29934	Reactive groups: 0

Topological Properties
Globularity: 0.0174024	Sterimol/B1: 1.99884	Sterimol/B2: 2.78305	Sterimol/B3: 2.97897
Sterimol/B4: 7.6288	Sterimol/L: 18.5904

Surface and Volume Properties
Accessible surface: 595.311	Positive charged surface: 349.107	Negative charged surface: 246.204	Volume: 325.375
Hydrophobic surface: 551.207	Hydrophilic surface: 44.104

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

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Ions/Tautomers related molecules: no related molecules available.