MMsINC Database Search


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MMsINC code: MMs03238371

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CC)C1N(N=C(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c1-2-20-17-13-16(14-9-5-3-6-10-14)18-19(17)15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7642 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.76263	SlogP: 3.6636	Reactive groups: 0

Topological Properties
Globularity: 0.0752163	Sterimol/B1: 2.4867	Sterimol/B2: 2.48926	Sterimol/B3: 4.77807
Sterimol/B4: 7.72241	Sterimol/L: 14.7997

Surface and Volume Properties
Accessible surface: 525.867	Positive charged surface: 326.469	Negative charged surface: 199.398	Volume: 277.625
Hydrophobic surface: 479.036	Hydrophilic surface: 46.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.