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MMsINC code: MMs03634251

Type: Ionized
Formula: C₁₉H₃₄N₆O₃+2

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)C)CC(=O)NCC[NH+](CCCC)CCCC)C

InChI:

InChI=1/C19H32N6O3/c1-5-7-10-25(11-8-6-2)12-9-20-15(26)13-14-21-17-16(23(14)3)18(27)22-19(28)24(17)4/h5-13H2,1-4H3,(H2,20,22,26,27,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.56831 kcal/mol

Physical Properties
Molecular Weight: 394.52 g/mol	logS: -2.77125	SlogP: -0.35823	Reactive groups: 0

Topological Properties
Globularity: 0.0589482	Sterimol/B1: 2.39643	Sterimol/B2: 2.5601	Sterimol/B3: 5.71142
Sterimol/B4: 10.5351	Sterimol/L: 19.4075

Surface and Volume Properties
Accessible surface: 753.952	Positive charged surface: 608.964	Negative charged surface: 144.988	Volume: 403.625
Hydrophobic surface: 484.433	Hydrophilic surface: 269.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Parent related molecule:

MMs03634250
PUBCHEM-ZINC06244301