MMsINC Database Search


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MMsINC code: MMs00104708

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)C(CN)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O/c1-20-13-8-6-12(7-9-13)15(10-18)16-11-19-17-5-3-2-4-14(16)17/h2-9,11,15,19H,10,18H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9694 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.09401	SlogP: 3.2671	Reactive groups: 0

Topological Properties
Globularity: 0.174955	Sterimol/B1: 2.30408	Sterimol/B2: 3.9146	Sterimol/B3: 4.16662
Sterimol/B4: 7.18934	Sterimol/L: 15.1935

Surface and Volume Properties
Accessible surface: 507.192	Positive charged surface: 340.99	Negative charged surface: 162.321	Volume: 273.5
Hydrophobic surface: 401.184	Hydrophilic surface: 106.008

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

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

MMs00104709
ASINEX-ZINC00271634