MMsINC Database Search


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MMsINC code: MMs02729368

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)N1CCCC1)c1ncc(nc1)C

InChI:

InChI=1/C20H24N4O2/c1-16-13-22-18(14-21-16)20(26)24(15-17-7-3-2-4-8-17)12-9-19(25)23-10-5-6-11-23/h2-4,7-8,13-14H,5-6,9-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.491 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -1.64383	SlogP: 2.70632	Reactive groups: 0

Topological Properties
Globularity: 0.111054	Sterimol/B1: 2.27948	Sterimol/B2: 2.99439	Sterimol/B3: 4.63518
Sterimol/B4: 9.95706	Sterimol/L: 16.0661

Surface and Volume Properties
Accessible surface: 625.275	Positive charged surface: 446.816	Negative charged surface: 178.459	Volume: 352
Hydrophobic surface: 552.43	Hydrophilic surface: 72.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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.