MMsINC Database Search


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MMsINC code: MMs01152155

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(C)C)C(=O)Nc1c(cccc1C)C)C

InChI:

InChI=1/C23H34N4O3/c1-17(2)27(23(29)24-22-18(3)9-7-10-19(22)4)16-21(28)26(13-14-30-6)15-20-11-8-12-25(20)5/h7-12,17H,13-16H2,1-6H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.467 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -2.76483	SlogP: 4.18504	Reactive groups: 0

Topological Properties
Globularity: 0.169716	Sterimol/B1: 3.43281	Sterimol/B2: 5.22762	Sterimol/B3: 6.10441
Sterimol/B4: 7.22446	Sterimol/L: 16.6602

Surface and Volume Properties
Accessible surface: 702.629	Positive charged surface: 490.616	Negative charged surface: 212.013	Volume: 427
Hydrophobic surface: 609.146	Hydrophilic surface: 93.483

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.