MMsINC Database Search


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MMsINC code: MMs01066665

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(NCCC(C)C)c1[nH]nc(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C17H23N3O/c1-4-13-5-7-14(8-6-13)15-11-16(20-19-15)17(21)18-10-9-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3785 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -5.06371	SlogP: 3.41497	Reactive groups: 0

Topological Properties
Globularity: 0.0166049	Sterimol/B1: 2.12203	Sterimol/B2: 3.53484	Sterimol/B3: 3.91739
Sterimol/B4: 4.18066	Sterimol/L: 20.81

Surface and Volume Properties
Accessible surface: 594.398	Positive charged surface: 382.66	Negative charged surface: 211.738	Volume: 301.375
Hydrophobic surface: 420.477	Hydrophilic surface: 173.921

Pharmacophoric Properties
Hydrogen bond donors: 3	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.