MMsINC Database Search


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MMsINC code: MMs00313674

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O1C2C(CC1)C(Nc1c2cc(cc1)C)c1ccncc1

InChI:

InChI=1/C17H18N2O/c1-11-2-3-15-14(10-11)17-13(6-9-20-17)16(19-15)12-4-7-18-8-5-12/h2-5,7-8,10,13,16-17,19H,6,9H2,1H3/t13-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.866 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.857	SlogP: 3.82542	Reactive groups: 0

Topological Properties
Globularity: 0.248742	Sterimol/B1: 2.78511	Sterimol/B2: 4.20486	Sterimol/B3: 4.50601
Sterimol/B4: 5.23917	Sterimol/L: 12.7193

Surface and Volume Properties
Accessible surface: 468.314	Positive charged surface: 347.984	Negative charged surface: 120.329	Volume: 263.375
Hydrophobic surface: 423.484	Hydrophilic surface: 44.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.