MMsINC Database Search


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MMsINC code: MMs00042497

Type: Neutral
Formula: C₁₄H₁₉N₃+2

SMILES:

[nH+]1c2c(cccc2)c(N2CC[NH2+]CC2)cc1C

InChI:

InChI=1/C14H17N3/c1-11-10-14(17-8-6-15-7-9-17)12-4-2-3-5-13(12)16-11/h2-5,10,15H,6-9H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.107 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -2.08122	SlogP: 0.34572	Reactive groups: 0

Topological Properties
Globularity: 0.103748	Sterimol/B1: 2.13942	Sterimol/B2: 3.30697	Sterimol/B3: 3.4957
Sterimol/B4: 8.5805	Sterimol/L: 11.9112

Surface and Volume Properties
Accessible surface: 459.137	Positive charged surface: 357.966	Negative charged surface: 97.4104	Volume: 245.5
Hydrophobic surface: 360.713	Hydrophilic surface: 98.424

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

MMs00042498
APOLLO-ZINC00084212