MMsINC Database Search


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MMsINC code: MMs00713977

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccccc1C(=O)NCCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O2/c1-23-16-10-5-2-7-13(16)18(22)19-12-6-11-17-20-14-8-3-4-9-15(14)21-17/h2-5,7-10H,6,11-12H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.005 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.86405	SlogP: 2.93407	Reactive groups: 0

Topological Properties
Globularity: 0.0213127	Sterimol/B1: 2.55452	Sterimol/B2: 3.09897	Sterimol/B3: 3.46639
Sterimol/B4: 6.79602	Sterimol/L: 18.9186

Surface and Volume Properties
Accessible surface: 600.587	Positive charged surface: 410.347	Negative charged surface: 190.24	Volume: 305
Hydrophobic surface: 517.572	Hydrophilic surface: 83.015

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.