MMsINC Database Search


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MMsINC code: MMs00297459

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H16N2O/c20-12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,16,18-20H,9-10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3512 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.15802	SlogP: 3.20407	Reactive groups: 0

Topological Properties
Globularity: 0.118303	Sterimol/B1: 3.50336	Sterimol/B2: 3.5632	Sterimol/B3: 4.25145
Sterimol/B4: 6.99389	Sterimol/L: 14.1383

Surface and Volume Properties
Accessible surface: 494.87	Positive charged surface: 318.073	Negative charged surface: 170.954	Volume: 262
Hydrophobic surface: 406.478	Hydrophilic surface: 88.392

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00297460
ASINEX-ZINC04029203