MMsINC Database Search


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MMsINC code: MMs00439943

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(NCC1CCNCC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H23N3O2/c20-15(18-11-8-13-4-2-1-3-5-13)16(21)19-12-14-6-9-17-10-7-14/h1-5,14,17H,6-12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2582 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.1607	SlogP: 0.46107	Reactive groups: 0

Topological Properties
Globularity: 0.0331565	Sterimol/B1: 3.14471	Sterimol/B2: 3.44734	Sterimol/B3: 3.90091
Sterimol/B4: 4.54109	Sterimol/L: 19.4894

Surface and Volume Properties
Accessible surface: 579.09	Positive charged surface: 411.622	Negative charged surface: 167.468	Volume: 294.375
Hydrophobic surface: 451.039	Hydrophilic surface: 128.051

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

MMs00439944
ASINEX-ZINC05043955