MMsINC Database Search


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MMsINC code: MMs01655338

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N(C)C1CCCCC1

InChI:

InChI=1/C17H21N3O2/c1-19(13-7-3-2-4-8-13)16(21)11-20-12-18-15-10-6-5-9-14(15)17(20)22/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1345 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.51946	SlogP: 2.5933	Reactive groups: 0

Topological Properties
Globularity: 0.0899531	Sterimol/B1: 2.43537	Sterimol/B2: 2.44146	Sterimol/B3: 5.44409
Sterimol/B4: 5.50719	Sterimol/L: 16.7012

Surface and Volume Properties
Accessible surface: 543.198	Positive charged surface: 381.467	Negative charged surface: 161.731	Volume: 294.5
Hydrophobic surface: 452.864	Hydrophilic surface: 90.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.