MMsINC Database Search


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MMsINC code: MMs01854606

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1cccc(-c2nc(NCC=C)c3c(n2)cccc3)c1O

InChI:

InChI=1/C18H17N3O2/c1-3-11-19-17-12-7-4-5-9-14(12)20-18(21-17)13-8-6-10-15(23-2)16(13)22/h3-10,22H,1,11H2,2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.991 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.11246	SlogP: 3.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0148058	Sterimol/B1: 2.63834	Sterimol/B2: 2.82491	Sterimol/B3: 5.77566
Sterimol/B4: 6.88373	Sterimol/L: 15.8121

Surface and Volume Properties
Accessible surface: 564.956	Positive charged surface: 354.663	Negative charged surface: 199.222	Volume: 298.75
Hydrophobic surface: 427.68	Hydrophilic surface: 137.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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.