MMsINC Database Search


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MMsINC code: MMs01340178

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC(=O)NCCC=1CCCCC=1)c1ncnc2c1cccc2

InChI:

InChI=1/C18H21N3O2/c22-17(19-11-10-14-6-2-1-3-7-14)12-23-18-15-8-4-5-9-16(15)20-13-21-18/h4-6,8-9,13H,1-3,7,10-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9601 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.63598	SlogP: 3.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0280417	Sterimol/B1: 2.56128	Sterimol/B2: 3.44163	Sterimol/B3: 3.53112
Sterimol/B4: 7.38452	Sterimol/L: 19.491

Surface and Volume Properties
Accessible surface: 596.034	Positive charged surface: 419.373	Negative charged surface: 171.126	Volume: 309.625
Hydrophobic surface: 463.846	Hydrophilic surface: 132.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.