MMsINC Database Search


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MMsINC code: MMs01036454

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O=C(NC(C)C)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C23H30N4O/c1-13(2)24-21(28)11-10-20-16(5)22-18(7)26-27(23(22)25-17(20)6)19-9-8-14(3)15(4)12-19/h8-9,12-13H,10-11H2,1-7H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.268 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -6.15687	SlogP: 4.41977	Reactive groups: 0

Topological Properties
Globularity: 0.0527526	Sterimol/B1: 2.29653	Sterimol/B2: 3.54133	Sterimol/B3: 4.18546
Sterimol/B4: 8.46744	Sterimol/L: 20.1215

Surface and Volume Properties
Accessible surface: 711.666	Positive charged surface: 449.374	Negative charged surface: 256.04	Volume: 396
Hydrophobic surface: 613.23	Hydrophilic surface: 98.436

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.