MMsINC Database Search


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MMsINC code: MMs02338175

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

O=C1N2C(=Cc3c1cccc3C)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C20H16N2O/c1-12-5-4-7-15-16(12)11-18-19-14(9-10-22(18)20(15)23)13-6-2-3-8-17(13)21-19/h2-8,11,21H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6848 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -4.9873	SlogP: 3.98629	Reactive groups: 0

Topological Properties
Globularity: 0.0161875	Sterimol/B1: 2.0107	Sterimol/B2: 2.78638	Sterimol/B3: 3.17645
Sterimol/B4: 7.82164	Sterimol/L: 15.984

Surface and Volume Properties
Accessible surface: 521.635	Positive charged surface: 312.267	Negative charged surface: 203.398	Volume: 290.25
Hydrophobic surface: 469.704	Hydrophilic surface: 51.931

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

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Ions/Tautomers related molecules: no related molecules available.