MMsINC Database Search


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MMsINC code: MMs02814242

Type: Neutral
Formula: C₁₅H₂₄N₄O₃

SMILES:

O=C1N(CCC)C(=O)N(c2ncn(c12)CCCCC(O)C)C

InChI:

InChI=1/C15H24N4O3/c1-4-8-19-14(21)12-13(17(3)15(19)22)16-10-18(12)9-6-5-7-11(2)20/h10-11,20H,4-9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4393 kcal/mol

Physical Properties
Molecular Weight: 308.382 g/mol	logS: -1.94729	SlogP: 2.1226	Reactive groups: 0

Topological Properties
Globularity: 0.0622488	Sterimol/B1: 2.11332	Sterimol/B2: 3.09194	Sterimol/B3: 3.87828
Sterimol/B4: 9.06446	Sterimol/L: 15.4598

Surface and Volume Properties
Accessible surface: 584.571	Positive charged surface: 454.363	Negative charged surface: 130.208	Volume: 306
Hydrophobic surface: 419.201	Hydrophilic surface: 165.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.