MMsINC Database Search


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MMsINC code: MMs01667932

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

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

InChI:

InChI=1/C19H25N3O4/c1-5-7-12(3)20-17(23)11-26-19(25)14-8-9-16-15(10-14)21-13(4)18(24)22(16)6-2/h8-10,12H,5-7,11H2,1-4H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3506 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -4.34574	SlogP: 2.6071	Reactive groups: 0

Topological Properties
Globularity: 0.0337815	Sterimol/B1: 2.41259	Sterimol/B2: 3.82587	Sterimol/B3: 5.45979
Sterimol/B4: 6.56778	Sterimol/L: 19.9005

Surface and Volume Properties
Accessible surface: 668.127	Positive charged surface: 454.206	Negative charged surface: 213.921	Volume: 351
Hydrophobic surface: 476.267	Hydrophilic surface: 191.86

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.