MMsINC Database Search


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MMsINC code: MMs02730686

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(N(CCC(=O)N1CCc2c(C1)cccc2)C1CC1)c1nccnc1

InChI:

InChI=1/C20H22N4O2/c25-19(23-11-7-15-3-1-2-4-16(15)14-23)8-12-24(17-5-6-17)20(26)18-13-21-9-10-22-18/h1-4,9-10,13,17H,5-8,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.903 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -1.51431	SlogP: 2.32257	Reactive groups: 0

Topological Properties
Globularity: 0.140847	Sterimol/B1: 3.38856	Sterimol/B2: 4.38852	Sterimol/B3: 5.02677
Sterimol/B4: 7.61344	Sterimol/L: 14.9989

Surface and Volume Properties
Accessible surface: 603.745	Positive charged surface: 430.8	Negative charged surface: 172.945	Volume: 342.75
Hydrophobic surface: 496.755	Hydrophilic surface: 106.99

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.