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MMsINC code: MMs03786431

Type: Ionized
Formula: C₁₉H₂₆N₄O₃+2

SMILES:

O(CCC(O)CCOc1ccc(cc1)C(=[NH2+])N)c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C19H24N4O3/c20-18(21)13-1-5-16(6-2-13)25-11-9-15(24)10-12-26-17-7-3-14(4-8-17)19(22)23/h1-8,15,24H,9-12H2,(H3,20,21)(H3,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4934 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -4.33796	SlogP: -1.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0147609	Sterimol/B1: 2.90926	Sterimol/B2: 3.0302	Sterimol/B3: 3.84572
Sterimol/B4: 4.79945	Sterimol/L: 24.1128

Surface and Volume Properties
Accessible surface: 696.17	Positive charged surface: 508.592	Negative charged surface: 187.578	Volume: 357.25
Hydrophobic surface: 402.156	Hydrophilic surface: 294.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs03786430
PUBCHEM-ZINC06535287