MMsINC Database Search


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MMsINC code: MMs00427662

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1C(NC(=O)C1CCCCC1)C)-c1ccccc1

InChI:

InChI=1/C17H21N3O2/c1-12(18-16(21)14-10-6-3-7-11-14)17-19-15(20-22-17)13-8-4-2-5-9-13/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3882 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -5.51159	SlogP: 3.5896	Reactive groups: 0

Topological Properties
Globularity: 0.0640464	Sterimol/B1: 2.16336	Sterimol/B2: 2.32733	Sterimol/B3: 5.46383
Sterimol/B4: 5.99824	Sterimol/L: 18.3915

Surface and Volume Properties
Accessible surface: 569.36	Positive charged surface: 368.121	Negative charged surface: 201.24	Volume: 296.5
Hydrophobic surface: 470.123	Hydrophilic surface: 99.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.