MMsINC Database Search


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MMsINC code: MMs00644072

Type: Neutral
Formula: C₁₇H₂₉N₃+2

SMILES:

[NH+]1(CCC[NH+](CC1)C)C\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H27N3/c1-18(2)17-9-7-16(8-10-17)6-4-12-20-13-5-11-19(3)14-15-20/h4,6-10H,5,11-15H2,1-3H3/p+2/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6553 kcal/mol

Physical Properties
Molecular Weight: 275.44 g/mol	logS: -1.88928	SlogP: -0.4309	Reactive groups: 0

Topological Properties
Globularity: 0.108369	Sterimol/B1: 2.93506	Sterimol/B2: 3.40967	Sterimol/B3: 4.16306
Sterimol/B4: 6.59305	Sterimol/L: 15.731

Surface and Volume Properties
Accessible surface: 570.802	Positive charged surface: 504.368	Negative charged surface: 66.4337	Volume: 316.625
Hydrophobic surface: 508.465	Hydrophilic surface: 62.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00644073
CHEMBRIDGE-ZINC00757483