MMsINC Database Search


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MMsINC code: MMs02734076

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O=C(N(C(C)C)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C)C(C)C

InChI:

InChI=1/C23H34N4O2/c1-15(2)22(29)26(16(3)4)14-21(28)24-20-13-19(23(6,7)8)25-27(20)18-11-9-17(5)10-12-18/h9-13,15-16H,14H2,1-8H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.073 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -4.57666	SlogP: 4.30972	Reactive groups: 0

Topological Properties
Globularity: 0.166905	Sterimol/B1: 2.22486	Sterimol/B2: 4.55633	Sterimol/B3: 5.59209
Sterimol/B4: 12.2104	Sterimol/L: 14.8098

Surface and Volume Properties
Accessible surface: 735.638	Positive charged surface: 475.371	Negative charged surface: 260.268	Volume: 418.875
Hydrophobic surface: 574.065	Hydrophilic surface: 161.573

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.