MMsINC Database Search


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MMsINC code: MMs01875802

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8932 kcal/mol

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

Topological Properties
Globularity: 0.143268	Sterimol/B1: 3.55675	Sterimol/B2: 3.82297	Sterimol/B3: 4.66875
Sterimol/B4: 6.60117	Sterimol/L: 13.5698

Surface and Volume Properties
Accessible surface: 486.523	Positive charged surface: 296.535	Negative charged surface: 184.145	Volume: 258.375
Hydrophobic surface: 421.85	Hydrophilic surface: 64.673

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01875803
IBS-ZINC04029213