MMsINC Database Search


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MMsINC code: MMs01844870

Type: Neutral
Formula: C₁₄H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC)NCCCC)C

InChI:

InChI=1/C14H23N5O2/c1-5-7-8-15-13-16-11-10(19(13)9-6-2)12(20)18(4)14(21)17(11)3/h5-9H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.025 kcal/mol

Physical Properties
Molecular Weight: 293.371 g/mol	logS: -2.65971	SlogP: 2.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0349113	Sterimol/B1: 2.66161	Sterimol/B2: 2.90391	Sterimol/B3: 5.02993
Sterimol/B4: 7.11497	Sterimol/L: 16.38

Surface and Volume Properties
Accessible surface: 573.601	Positive charged surface: 465.241	Negative charged surface: 108.36	Volume: 290.25
Hydrophobic surface: 424.843	Hydrophilic surface: 148.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.