MMsINC Database Search


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MMsINC code: MMs00400402

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

Oc1c(cccc1C)C(=O)NN\C(=C/C(=O)NCC(C)C)\C

InChI:

InChI=1/C16H23N3O3/c1-10(2)9-17-14(20)8-12(4)18-19-16(22)13-7-5-6-11(3)15(13)21/h5-8,10,18,21H,9H2,1-4H3,(H,17,20)(H,19,22)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1263 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.50887	SlogP: 1.61102	Reactive groups: 0

Topological Properties
Globularity: 0.0138574	Sterimol/B1: 2.30372	Sterimol/B2: 2.8591	Sterimol/B3: 3.15452
Sterimol/B4: 7.83464	Sterimol/L: 18.4588

Surface and Volume Properties
Accessible surface: 595.798	Positive charged surface: 384.84	Negative charged surface: 210.957	Volume: 304.375
Hydrophobic surface: 439.771	Hydrophilic surface: 156.027

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00400403
ASINEX-ZINC04904435