MMsINC Database Search


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MMsINC code: MMs01875803

Type: Ionized
Formula: C₁₇H₁₇N₂O+

SMILES:

Oc1ccccc1C1[NH2+]CCc2c1[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/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2145 kcal/mol

Physical Properties
Molecular Weight: 265.336 g/mol	logS: -3.13363	SlogP: 2.17787	Reactive groups: 0

Topological Properties
Globularity: 0.0912502	Sterimol/B1: 3.31975	Sterimol/B2: 3.45583	Sterimol/B3: 3.80301
Sterimol/B4: 6.09057	Sterimol/L: 14.3458

Surface and Volume Properties
Accessible surface: 495.523	Positive charged surface: 328.521	Negative charged surface: 161.44	Volume: 266.625
Hydrophobic surface: 407.672	Hydrophilic surface: 87.851

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

Parent related molecule:

MMs01875802
IBS-ZINC04029213