MMsINC Database Search


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MMsINC code: MMs00268832

Type: Neutral
Formula: C₁₄H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)NCCC)C

InChI:

InChI=1/C14H23N5O2/c1-4-6-7-9-19-10-11(16-13(19)15-8-5-2)18(3)14(21)17-12(10)20/h4-9H2,1-3H3,(H,15,16)(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.6325 kcal/mol

Physical Properties
Molecular Weight: 293.371 g/mol	logS: -3.28092	SlogP: 2.4612	Reactive groups: 0

Topological Properties
Globularity: 0.0643184	Sterimol/B1: 2.67305	Sterimol/B2: 3.64194	Sterimol/B3: 6.78105
Sterimol/B4: 7.31609	Sterimol/L: 14.3939

Surface and Volume Properties
Accessible surface: 571.235	Positive charged surface: 440.887	Negative charged surface: 130.349	Volume: 291.375
Hydrophobic surface: 377.613	Hydrophilic surface: 193.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.