MMsINC Database Search


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MMsINC code: MMs00613407

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(CC(=O)N\N=C\c1[nH]ccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C17H21N3O2/c1-12(2)15-7-6-13(3)9-16(15)22-11-17(21)20-19-10-14-5-4-8-18-14/h4-10,12,18H,11H2,1-3H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5844 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.87594	SlogP: 2.97562	Reactive groups: 0

Topological Properties
Globularity: 0.0231078	Sterimol/B1: 2.0009	Sterimol/B2: 3.62047	Sterimol/B3: 3.62815
Sterimol/B4: 8.87942	Sterimol/L: 18.2956

Surface and Volume Properties
Accessible surface: 610.808	Positive charged surface: 385.14	Negative charged surface: 225.667	Volume: 306
Hydrophobic surface: 422.586	Hydrophilic surface: 188.222

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.