MMsINC Database Search


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MMsINC code: MMs02255233

Type: Neutral
Formula: C₁₄H₂₃N₃

SMILES:

n1ccccc1N(CCN1CCCCC1)CC

InChI:

InChI=1/C14H23N3/c1-2-17(14-8-4-5-9-15-14)13-12-16-10-6-3-7-11-16/h4-5,8-9H,2-3,6-7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0811 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -1.34466	SlogP: 2.3938	Reactive groups: 0

Topological Properties
Globularity: 0.0701107	Sterimol/B1: 2.41548	Sterimol/B2: 3.08045	Sterimol/B3: 3.64966
Sterimol/B4: 7.83168	Sterimol/L: 14.5886

Surface and Volume Properties
Accessible surface: 497.171	Positive charged surface: 397.711	Negative charged surface: 99.4603	Volume: 259.25
Hydrophobic surface: 454.277	Hydrophilic surface: 42.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02255234
NCID-ZINC01602368