MMsINC Database Search


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MMsINC code: MMs02301722

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O(CCC#N)CCN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C16H23N3O/c1-15-5-2-3-6-16(15)19-10-8-18(9-11-19)12-14-20-13-4-7-17/h2-3,5-6H,4,8-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.023 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -1.92142	SlogP: 2.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0767913	Sterimol/B1: 2.62879	Sterimol/B2: 2.9419	Sterimol/B3: 4.65883
Sterimol/B4: 6.62245	Sterimol/L: 16.7153

Surface and Volume Properties
Accessible surface: 557.175	Positive charged surface: 414.773	Negative charged surface: 142.401	Volume: 291.875
Hydrophobic surface: 462.544	Hydrophilic surface: 94.631

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

MMs02301723
NCID-ZINC01665581