MMsINC Database Search


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MMsINC code: MMs03202960

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3361 kcal/mol

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

Topological Properties
Globularity: 0.0628018	Sterimol/B1: 2.08346	Sterimol/B2: 3.19333	Sterimol/B3: 3.78942
Sterimol/B4: 9.20453	Sterimol/L: 15.7035

Surface and Volume Properties
Accessible surface: 581.204	Positive charged surface: 452.714	Negative charged surface: 128.489	Volume: 305.125
Hydrophobic surface: 417.843	Hydrophilic surface: 163.361

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.