MMsINC Database Search


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MMsINC code: MMs03153357

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0468 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.85611	SlogP: 3.26687	Reactive groups: 0

Topological Properties
Globularity: 0.0849122	Sterimol/B1: 2.16366	Sterimol/B2: 3.80194	Sterimol/B3: 4.15495
Sterimol/B4: 5.25587	Sterimol/L: 15.5949

Surface and Volume Properties
Accessible surface: 517.242	Positive charged surface: 359.551	Negative charged surface: 157.691	Volume: 267.125
Hydrophobic surface: 429.056	Hydrophilic surface: 88.186

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.