MMsINC Database Search


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MMsINC code: MMs02357254

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

Oc1ccc(cc1)CNCCNCCNCc1ccc(O)cc1

InChI:

InChI=1/C18H25N3O2/c22-17-5-1-15(2-6-17)13-20-11-9-19-10-12-21-14-16-3-7-18(23)8-4-16/h1-8,19-23H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8031 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -1.70326	SlogP: 2.0996	Reactive groups: 0

Topological Properties
Globularity: 0.0349106	Sterimol/B1: 2.47362	Sterimol/B2: 3.37609	Sterimol/B3: 3.92186
Sterimol/B4: 5.00399	Sterimol/L: 23.1386

Surface and Volume Properties
Accessible surface: 659.945	Positive charged surface: 472.346	Negative charged surface: 187.599	Volume: 325.375
Hydrophobic surface: 495.533	Hydrophilic surface: 164.412

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02357255
NCID-ZINC01735122