MMsINC Database Search


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MMsINC code: MMs01857333

Type: Neutral
Formula: C₁₅H₂₅N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCCC)NCCOC)C

InChI:

InChI=1/C15H25N5O3/c1-4-5-6-7-9-20-11-12(17-14(20)16-8-10-23-3)19(2)15(22)18-13(11)21/h4-10H2,1-3H3,(H,16,17)(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.0125 kcal/mol

Physical Properties
Molecular Weight: 323.397 g/mol	logS: -3.4098	SlogP: 2.0877	Reactive groups: 0

Topological Properties
Globularity: 0.0682097	Sterimol/B1: 2.35545	Sterimol/B2: 4.34285	Sterimol/B3: 4.40601
Sterimol/B4: 9.39288	Sterimol/L: 16.218

Surface and Volume Properties
Accessible surface: 621.926	Positive charged surface: 511.112	Negative charged surface: 110.814	Volume: 317.375
Hydrophobic surface: 441.11	Hydrophilic surface: 180.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.