MMsINC Database Search


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MMsINC code: MMs00260866

Type: Neutral
Formula: C₁₈H₃₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)N(CCCCC)CCCCC)C

InChI:

InChI=1/C18H31N5O2/c1-5-8-10-12-22(13-11-9-6-2)17-19-15-14(23(17)7-3)16(24)20-18(25)21(15)4/h5-13H2,1-4H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3859 kcal/mol

Physical Properties
Molecular Weight: 349.479 g/mol	logS: -4.76952	SlogP: 3.6558	Reactive groups: 0

Topological Properties
Globularity: 0.246318	Sterimol/B1: 2.07553	Sterimol/B2: 4.89861	Sterimol/B3: 5.62977
Sterimol/B4: 10.9358	Sterimol/L: 16.044

Surface and Volume Properties
Accessible surface: 667.644	Positive charged surface: 517.554	Negative charged surface: 150.09	Volume: 360.875
Hydrophobic surface: 469.561	Hydrophilic surface: 198.083

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.