MMsINC Database Search


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MMsINC code: MMs00766182

Type: Neutral
Formula: C₁₆H₃₀N₄O₂

SMILES:

O=C(NCCNC(=O)CN1CCCCC1)CN1CCCCC1

InChI:

InChI=1/C16H30N4O2/c21-15(13-19-9-3-1-4-10-19)17-7-8-18-16(22)14-20-11-5-2-6-12-20/h1-14H2,(H,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6363 kcal/mol

Physical Properties
Molecular Weight: 310.442 g/mol	logS: -1.23976	SlogP: 0.1906	Reactive groups: 0

Topological Properties
Globularity: 0.0174871	Sterimol/B1: 3.10029	Sterimol/B2: 3.26304	Sterimol/B3: 3.33907
Sterimol/B4: 4.55944	Sterimol/L: 21.008

Surface and Volume Properties
Accessible surface: 630.644	Positive charged surface: 535.801	Negative charged surface: 94.8428	Volume: 322.75
Hydrophobic surface: 537.914	Hydrophilic surface: 92.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00766183
CHEMBRIDGE-ZINC04197586