MMsINC Database Search


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MMsINC code: MMs02301736

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O(CCCN1CCN(CC1)c1ccccc1C)CCC#N

InChI:

InChI=1/C17H25N3O/c1-16-6-2-3-7-17(16)20-12-10-19(11-13-20)9-5-15-21-14-4-8-18/h2-3,6-7H,4-5,9-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.41 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.12319	SlogP: 2.4374	Reactive groups: 0

Topological Properties
Globularity: 0.0558445	Sterimol/B1: 2.09212	Sterimol/B2: 2.52628	Sterimol/B3: 5.2539
Sterimol/B4: 6.3395	Sterimol/L: 20.4617

Surface and Volume Properties
Accessible surface: 594.758	Positive charged surface: 444.798	Negative charged surface: 149.96	Volume: 309.25
Hydrophobic surface: 495.44	Hydrophilic surface: 99.318

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

MMs02301737
NCID-ZINC01665588