MMsINC Database Search


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MMsINC code: MMs00861446

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

o1nc(nc1-c1ccc(cc1)CC)Cc1ccccc1

InChI:

InChI=1/C17H16N2O/c1-2-13-8-10-15(11-9-13)17-18-16(19-20-17)12-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.852 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -5.9758	SlogP: 3.88974	Reactive groups: 0

Topological Properties
Globularity: 0.0680416	Sterimol/B1: 2.90368	Sterimol/B2: 3.18126	Sterimol/B3: 4.52281
Sterimol/B4: 5.66575	Sterimol/L: 16.0077

Surface and Volume Properties
Accessible surface: 533.99	Positive charged surface: 314.57	Negative charged surface: 219.42	Volume: 267.875
Hydrophobic surface: 463.323	Hydrophilic surface: 70.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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.