MMsINC Database Search


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MMsINC code: MMs00844964

Type: Neutral
Formula: C₁₇H₂₃N₃+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)Cc1ccccc1C

InChI:

InChI=1/C17H21N3/c1-15-6-2-3-7-16(15)14-19-10-12-20(13-11-19)17-8-4-5-9-18-17/h2-9H,10-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.98 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -2.60518	SlogP: 0.98062	Reactive groups: 0

Topological Properties
Globularity: 0.0638224	Sterimol/B1: 1.99149	Sterimol/B2: 2.88628	Sterimol/B3: 4.08112
Sterimol/B4: 6.73834	Sterimol/L: 16.3681

Surface and Volume Properties
Accessible surface: 532.257	Positive charged surface: 390.235	Negative charged surface: 142.021	Volume: 293.875
Hydrophobic surface: 460.009	Hydrophilic surface: 72.248

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

MMs00844965
CHEMDIV-ZINC00236597