MMsINC Database Search


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MMsINC code: MMs02458375

Type: Neutral
Formula: C₁₉H₃₃N₃+2

SMILES:

[NH+](=C(\Nc1ccccc1C)/CC[NH+]1CCCCC1)/C(C)(C)C

InChI:

InChI=1/C19H31N3/c1-16-10-6-7-11-17(16)20-18(21-19(2,3)4)12-15-22-13-8-5-9-14-22/h6-7,10-11H,5,8-9,12-15H2,1-4H3,(H,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1379 kcal/mol

Physical Properties
Molecular Weight: 303.494 g/mol	logS: -3.30902	SlogP: 1.14342	Reactive groups: 0

Topological Properties
Globularity: 0.166911	Sterimol/B1: 2.26789	Sterimol/B2: 4.05691	Sterimol/B3: 6.11241
Sterimol/B4: 7.63949	Sterimol/L: 14.7444

Surface and Volume Properties
Accessible surface: 591.379	Positive charged surface: 448.871	Negative charged surface: 142.508	Volume: 345.75
Hydrophobic surface: 519.055	Hydrophilic surface: 72.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02458377
NCID-ZINC05390451