MMsINC Database Search


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MMsINC code: MMs02797938

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(NC1CCCC1)c1cccnc1N1CC(CCC1)C

InChI:

InChI=1/C17H25N3O/c1-13-6-5-11-20(12-13)16-15(9-4-10-18-16)17(21)19-14-7-2-3-8-14/h4,9-10,13-14H,2-3,5-8,11-12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7869 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.42338	SlogP: 2.9903	Reactive groups: 0

Topological Properties
Globularity: 0.129286	Sterimol/B1: 2.40705	Sterimol/B2: 2.47868	Sterimol/B3: 6.04554
Sterimol/B4: 8.14191	Sterimol/L: 14.2998

Surface and Volume Properties
Accessible surface: 552.719	Positive charged surface: 431.82	Negative charged surface: 120.899	Volume: 297.375
Hydrophobic surface: 505.015	Hydrophilic surface: 47.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.