MMsINC Database Search


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MMsINC code: MMs02158904

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)c1cccnc1N\C=N\O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.991 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.18945	SlogP: 4.0539	Reactive groups: 0

Topological Properties
Globularity: 0.0570619	Sterimol/B1: 2.89337	Sterimol/B2: 4.24813	Sterimol/B3: 4.34385
Sterimol/B4: 5.72245	Sterimol/L: 16.9997

Surface and Volume Properties
Accessible surface: 579.691	Positive charged surface: 400.995	Negative charged surface: 178.695	Volume: 303.25
Hydrophobic surface: 394.496	Hydrophilic surface: 185.195

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.