MMsINC Database Search


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MMsINC code: MMs01015695

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCn1c2ncccc2nc1CCC(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H24N4O2/c1-14-6-7-16(13-15(14)2)22-19(25)9-8-18-23-17-5-4-10-21-20(17)24(18)11-12-26-3/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9257 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.51319	SlogP: 3.53221	Reactive groups: 0

Topological Properties
Globularity: 0.0401545	Sterimol/B1: 3.06554	Sterimol/B2: 3.95811	Sterimol/B3: 3.98296
Sterimol/B4: 7.62252	Sterimol/L: 18.9051

Surface and Volume Properties
Accessible surface: 659.947	Positive charged surface: 473.837	Negative charged surface: 186.11	Volume: 355.5
Hydrophobic surface: 576.514	Hydrophilic surface: 83.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.