MMsINC Database Search


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MMsINC code: MMs02614076

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)NCCCO

InChI:

InChI=1/C14H17N3O2/c1-19-13-5-3-11(4-6-13)12-9-16-14(17-10-12)15-7-2-8-18/h3-6,9-10,18H,2,7-8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3032 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.16193	SlogP: 1.9465	Reactive groups: 0

Topological Properties
Globularity: 0.00754667	Sterimol/B1: 2.37506	Sterimol/B2: 2.37797	Sterimol/B3: 3.66452
Sterimol/B4: 4.38096	Sterimol/L: 19.6224

Surface and Volume Properties
Accessible surface: 522.546	Positive charged surface: 392.21	Negative charged surface: 118.394	Volume: 259.875
Hydrophobic surface: 404.413	Hydrophilic surface: 118.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.