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MMsINC code: MMs03233087

Type: Neutral
Formula: C₂₁H₂₅N₄O₂+

SMILES:

Oc1cc(ccc1O)-c1[nH]c2[n+](c1)c1c(n2CCN(CC)CC)cccc1

InChI:

InChI=1/C21H24N4O2/c1-3-23(4-2)11-12-24-17-7-5-6-8-18(17)25-14-16(22-21(24)25)15-9-10-19(26)20(27)13-15/h5-10,13-14,26-27H,3-4,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8108 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.58468	SlogP: 3.3945	Reactive groups: 0

Topological Properties
Globularity: 0.0442344	Sterimol/B1: 2.3588	Sterimol/B2: 3.72366	Sterimol/B3: 4.51527
Sterimol/B4: 9.5168	Sterimol/L: 17.3466

Surface and Volume Properties
Accessible surface: 646.546	Positive charged surface: 450.257	Negative charged surface: 196.289	Volume: 363.5
Hydrophobic surface: 445.144	Hydrophilic surface: 201.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs03233089
PUBCHEM-ZINC05285367