MMsINC Database Search


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MMsINC code: MMs03279127

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C\c1ccc(cc1)CC)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O/c1-3-14-7-9-15(10-8-14)12-18-19-17(20)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0742 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -5.00121	SlogP: 3.32129	Reactive groups: 0

Topological Properties
Globularity: 0.011179	Sterimol/B1: 2.05972	Sterimol/B2: 3.23902	Sterimol/B3: 3.46959
Sterimol/B4: 5.0408	Sterimol/L: 19.0295

Surface and Volume Properties
Accessible surface: 553.464	Positive charged surface: 331.474	Negative charged surface: 221.989	Volume: 279.125
Hydrophobic surface: 453.293	Hydrophilic surface: 100.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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.