MMsINC Database Search


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MMsINC code: MMs01930134

Type: Neutral
Formula: C₁₉H₂₈N₄O₂

SMILES:

O1CCN(CC1)CCc1nc2cc(NC(=O)CC(C)C)ccc2n1C

InChI:

InChI=1/C19H28N4O2/c1-14(2)12-19(24)20-15-4-5-17-16(13-15)21-18(22(17)3)6-7-23-8-10-25-11-9-23/h4-5,13-14H,6-12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7447 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -3.19647	SlogP: 2.79177	Reactive groups: 0

Topological Properties
Globularity: 0.0429199	Sterimol/B1: 2.54335	Sterimol/B2: 2.97821	Sterimol/B3: 3.98583
Sterimol/B4: 7.6143	Sterimol/L: 19.014

Surface and Volume Properties
Accessible surface: 649.912	Positive charged surface: 512.378	Negative charged surface: 137.534	Volume: 352.375
Hydrophobic surface: 536.276	Hydrophilic surface: 113.636

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

MMs01930135
IBS-ZINC05206719