MMsINC Database Search


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MMsINC code: MMs02420434

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC1C2C/C(/N(C1)CC2)=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C17H18N2O/c20-17-11-19-8-6-13(17)10-14(19)9-12-5-7-18-16-4-2-1-3-15(12)16/h1-5,7,9,13,17,20H,6,8,10-11H2/b14-9+/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.501 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.6714	SlogP: 2.6622	Reactive groups: 0

Topological Properties
Globularity: 0.086752	Sterimol/B1: 2.53376	Sterimol/B2: 3.54874	Sterimol/B3: 3.95447
Sterimol/B4: 7.00333	Sterimol/L: 14.5613

Surface and Volume Properties
Accessible surface: 488.461	Positive charged surface: 351.79	Negative charged surface: 131.191	Volume: 264.125
Hydrophobic surface: 398.067	Hydrophilic surface: 90.394

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

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.