MMsINC Database Search


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MMsINC code: MMs00407989

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H23N5O3/c1-12(2)13-5-7-14(8-6-13)21-15(25)9-10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h5-8,11-12H,9-10H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4205 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -4.07104	SlogP: 2.9435	Reactive groups: 0

Topological Properties
Globularity: 0.0324917	Sterimol/B1: 2.98048	Sterimol/B2: 3.82126	Sterimol/B3: 3.93247
Sterimol/B4: 6.32154	Sterimol/L: 20.0877

Surface and Volume Properties
Accessible surface: 651.65	Positive charged surface: 481.641	Negative charged surface: 170.009	Volume: 353
Hydrophobic surface: 481.436	Hydrophilic surface: 170.214

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: no related molecules available.