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MMsINC code: MMs03914486

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)=39.9424 kcal/mol

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

Topological Properties
Globularity: 0.0862146	Sterimol/B1: 2.23969	Sterimol/B2: 3.22016	Sterimol/B3: 3.92415
Sterimol/B4: 8.1295	Sterimol/L: 15.9851

Surface and Volume Properties
Accessible surface: 551.153	Positive charged surface: 417.928	Negative charged surface: 133.225	Volume: 285.75
Hydrophobic surface: 300.891	Hydrophilic surface: 250.262

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

search links for this molecule:

Parent related molecule:

MMs03914485
SIAL-ZINC02554966