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MMsINC code: MMs03914220

Type: Ionized
Formula: C₁₃H₂₅N₄O₃+

SMILES:

O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1[NH2+]CCC1

InChI:

InChI=1/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/p+1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6621 kcal/mol

Physical Properties
Molecular Weight: 285.368 g/mol	logS: -2.06859	SlogP: -2.1554	Reactive groups: 0

Topological Properties
Globularity: 0.0951618	Sterimol/B1: 2.25072	Sterimol/B2: 2.50339	Sterimol/B3: 4.57111
Sterimol/B4: 7.68536	Sterimol/L: 16.154

Surface and Volume Properties
Accessible surface: 553.649	Positive charged surface: 417.486	Negative charged surface: 136.163	Volume: 285.5
Hydrophobic surface: 288.512	Hydrophilic surface: 265.137

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03914219
SIAL-ZINC02384937