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MMsINC code: MMs01654509

Type: Ionized
Formula: C₁₃H₂₆N₃O₂+

SMILES:

O=C(NC(=O)N)C([NH2+]C1CCCCC1C)C(C)C

InChI:

InChI=1/C13H25N3O2/c1-8(2)11(12(17)16-13(14)18)15-10-7-5-4-6-9(10)3/h8-11,15H,4-7H2,1-3H3,(H3,14,16,17,18)/p+1/t9-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.91958 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -2.24384	SlogP: 0.348	Reactive groups: 0

Topological Properties
Globularity: 0.165912	Sterimol/B1: 1.99223	Sterimol/B2: 4.32576	Sterimol/B3: 5.16534
Sterimol/B4: 5.69522	Sterimol/L: 13.252

Surface and Volume Properties
Accessible surface: 502.884	Positive charged surface: 365.885	Negative charged surface: 136.999	Volume: 271.375
Hydrophobic surface: 305.98	Hydrophilic surface: 196.904

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

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:

MMs01654508
ENAMINE-ZINC06085210