MMsINC Database Search


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MMsINC code: MMs01036094

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O=C(NCCC(C)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C23H30N4O/c1-15(2)13-14-24-21(28)12-11-20-16(3)22-18(5)26-27(23(22)25-17(20)4)19-9-7-6-8-10-19/h6-10,15H,11-14H2,1-5H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.203 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -6.11403	SlogP: 4.44063	Reactive groups: 0

Topological Properties
Globularity: 0.0487982	Sterimol/B1: 2.82231	Sterimol/B2: 3.10752	Sterimol/B3: 4.8641
Sterimol/B4: 7.75279	Sterimol/L: 21.0899

Surface and Volume Properties
Accessible surface: 711.955	Positive charged surface: 457.495	Negative charged surface: 248.403	Volume: 395.75
Hydrophobic surface: 610.708	Hydrophilic surface: 101.247

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.