MMsINC Database Search


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MMsINC code: MMs00860965

Type: Neutral
Formula: C₁₉H₃₂N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)NCCC(C)C)NCCC(C)C)C

InChI:

InChI=1/C19H32N6O3/c1-12(2)7-9-20-14(26)11-25-15-16(22-18(25)21-10-8-13(3)4)23(5)19(28)24(6)17(15)27/h12-13H,7-11H2,1-6H3,(H,20,26)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.69701 kcal/mol

Physical Properties
Molecular Weight: 392.504 g/mol	logS: -4.37794	SlogP: 2.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0696071	Sterimol/B1: 2.21359	Sterimol/B2: 3.57622	Sterimol/B3: 5.0797
Sterimol/B4: 11.9489	Sterimol/L: 16.3081

Surface and Volume Properties
Accessible surface: 733.389	Positive charged surface: 576.366	Negative charged surface: 157.023	Volume: 392
Hydrophobic surface: 513.116	Hydrophilic surface: 220.273

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.