MMsINC Database Search


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MMsINC code: MMs02843171

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N)C(CC)(c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-2-16(15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h3-11H,2,17H2,1H3,(H2,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.991 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.7788	SlogP: 2.4502	Reactive groups: 0

Topological Properties
Globularity: 0.252374	Sterimol/B1: 2.35835	Sterimol/B2: 2.4016	Sterimol/B3: 5.83741
Sterimol/B4: 6.87852	Sterimol/L: 12.3041

Surface and Volume Properties
Accessible surface: 473.566	Positive charged surface: 295.892	Negative charged surface: 177.675	Volume: 258.125
Hydrophobic surface: 320.361	Hydrophilic surface: 153.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.