MMsINC Database Search


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MMsINC code: MMs01667982

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O=C1N(c2c(N=C1C)cc(cc2)C(OCC(=O)NC(C(C)C)C)=O)CC

InChI:

InChI=1/C19H25N3O4/c1-6-22-16-8-7-14(9-15(16)20-13(5)18(22)24)19(25)26-10-17(23)21-12(4)11(2)3/h7-9,11-12H,6,10H2,1-5H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2223 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -4.03229	SlogP: 2.463	Reactive groups: 0

Topological Properties
Globularity: 0.0201881	Sterimol/B1: 2.55513	Sterimol/B2: 2.61925	Sterimol/B3: 3.9356
Sterimol/B4: 7.82945	Sterimol/L: 19.8561

Surface and Volume Properties
Accessible surface: 652.686	Positive charged surface: 431.503	Negative charged surface: 221.183	Volume: 350
Hydrophobic surface: 450.747	Hydrophilic surface: 201.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.