MMsINC Database Search


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MMsINC code: MMs00318692

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O1CCCC1CNc1ncccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C17H25N3O2/c21-17(20-13-6-2-1-3-7-13)15-9-4-10-18-16(15)19-12-14-8-5-11-22-14/h4,9-10,13-14H,1-3,5-8,11-12H2,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1918 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.54675	SlogP: 2.735	Reactive groups: 0

Topological Properties
Globularity: 0.0533498	Sterimol/B1: 2.47896	Sterimol/B2: 3.50692	Sterimol/B3: 3.5261
Sterimol/B4: 9.33121	Sterimol/L: 15.7743

Surface and Volume Properties
Accessible surface: 584.633	Positive charged surface: 465.833	Negative charged surface: 118.801	Volume: 307
Hydrophobic surface: 527.823	Hydrophilic surface: 56.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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.