MMsINC Database Search


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MMsINC code: MMs01103933

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1\N=C(/N(CC)CC)\C)CC

InChI:

InChI=1/C18H25N3O2/c1-6-21(7-2)13(5)19-16-14-11-12(4)9-10-15(14)20-17(16)18(22)23-8-3/h9-11,20H,6-8H2,1-5H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2223 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -3.86321	SlogP: 4.04472	Reactive groups: 0

Topological Properties
Globularity: 0.155783	Sterimol/B1: 2.52449	Sterimol/B2: 2.64679	Sterimol/B3: 5.76564
Sterimol/B4: 10.1119	Sterimol/L: 14.9842

Surface and Volume Properties
Accessible surface: 607.575	Positive charged surface: 425.882	Negative charged surface: 178.822	Volume: 330.125
Hydrophobic surface: 477.754	Hydrophilic surface: 129.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.