MMsINC Database Search


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MMsINC code: MMs03210974

Type: Ionized
Formula: C₁₇H₂₃N₂+

SMILES:

[NH2+](CCCC)C1CCCc2nc3c(cc12)cccc3

InChI:

InChI=1/C17H22N2/c1-2-3-11-18-16-9-6-10-17-14(16)12-13-7-4-5-8-15(13)19-17/h4-5,7-8,12,16,18H,2-3,6,9-11H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6233 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -3.47406	SlogP: 3.07117	Reactive groups: 0

Topological Properties
Globularity: 0.042928	Sterimol/B1: 2.57473	Sterimol/B2: 3.63598	Sterimol/B3: 3.65691
Sterimol/B4: 7.59035	Sterimol/L: 16.4537

Surface and Volume Properties
Accessible surface: 528.683	Positive charged surface: 381.565	Negative charged surface: 142.003	Volume: 279.875
Hydrophobic surface: 470.591	Hydrophilic surface: 58.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03210973
PUBCHEM-ZINC05138966