MMsINC Database Search


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MMsINC code: MMs00085705

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

o1c2c(nc1-c1cc(N)ccc1)cc(cc2)C(C)C

InChI:

InChI=1/C16H16N2O/c1-10(2)11-6-7-15-14(9-11)18-16(19-15)12-4-3-5-13(17)8-12/h3-10H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7836 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -5.92579	SlogP: 4.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0288629	Sterimol/B1: 2.37436	Sterimol/B2: 4.20593	Sterimol/B3: 4.48318
Sterimol/B4: 4.87417	Sterimol/L: 16.0129

Surface and Volume Properties
Accessible surface: 502.337	Positive charged surface: 322.425	Negative charged surface: 179.913	Volume: 257.875
Hydrophobic surface: 361.576	Hydrophilic surface: 140.761

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.