MMsINC Database Search


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MMsINC code: MMs00336321

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C17H18N2O2/c1-20-12-2-3-15-14(10-12)17-13(6-9-21-17)16(19-15)11-4-7-18-8-5-11/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)=97.9183 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.43346	SlogP: 3.5256	Reactive groups: 0

Topological Properties
Globularity: 0.156243	Sterimol/B1: 3.11128	Sterimol/B2: 4.45486	Sterimol/B3: 4.57827
Sterimol/B4: 5.39256	Sterimol/L: 14.4869

Surface and Volume Properties
Accessible surface: 492.465	Positive charged surface: 385.294	Negative charged surface: 107.171	Volume: 273.625
Hydrophobic surface: 433.479	Hydrophilic surface: 58.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.