MMsINC Database Search


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MMsINC code: MMs01875804

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1ccccc1C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H16N2O/c20-15-8-4-2-6-13(15)16-17-12(9-10-18-16)11-5-1-3-7-14(11)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)=64.5485 kcal/mol

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

Topological Properties
Globularity: 0.123254	Sterimol/B1: 3.34184	Sterimol/B2: 3.85541	Sterimol/B3: 4.4349
Sterimol/B4: 6.5198	Sterimol/L: 13.5549

Surface and Volume Properties
Accessible surface: 481.323	Positive charged surface: 298.501	Negative charged surface: 176.979	Volume: 262.375
Hydrophobic surface: 424.492	Hydrophilic surface: 56.831

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

MMs01875805
IBS-ZINC04029214