MMsINC Database Search


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MMsINC code: MMs02998976

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C21H16N2O/c1-23-19-10-6-5-9-18(19)20(21(23)24)22-17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.167 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -6.27974	SlogP: 4.4508	Reactive groups: 0

Topological Properties
Globularity: 0.0247258	Sterimol/B1: 2.09601	Sterimol/B2: 2.57135	Sterimol/B3: 3.76146
Sterimol/B4: 7.20416	Sterimol/L: 18.3276

Surface and Volume Properties
Accessible surface: 562.303	Positive charged surface: 321.221	Negative charged surface: 230.106	Volume: 309.125
Hydrophobic surface: 525.129	Hydrophilic surface: 37.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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.