MMsINC Database Search


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MMsINC code: MMs03248675

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1OC)CN1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H22N4O2/c1-22-15-5-4-14(12-16(15)23-2)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.238 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -2.73228	SlogP: 2.0824	Reactive groups: 0

Topological Properties
Globularity: 0.131005	Sterimol/B1: 2.1602	Sterimol/B2: 3.35455	Sterimol/B3: 6.37749
Sterimol/B4: 6.44653	Sterimol/L: 17.0162

Surface and Volume Properties
Accessible surface: 581.748	Positive charged surface: 494.707	Negative charged surface: 87.0413	Volume: 311
Hydrophobic surface: 524.243	Hydrophilic surface: 57.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs03248676
PUBCHEM-ZINC05361188