MMsINC Database Search


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MMsINC code: MMs01989230

Type: Neutral
Formula: C₁₈H₂₂N₃+

SMILES:

[NH2+](Cc1ncccc1)CCc1c2cc(ccc2[nH]c1C)C

InChI:

InChI=1/C18H21N3/c1-13-6-7-18-17(11-13)16(14(2)21-18)8-10-19-12-15-5-3-4-9-20-15/h3-7,9,11,19,21H,8,10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.541 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -2.90235	SlogP: 2.75221	Reactive groups: 0

Topological Properties
Globularity: 0.0448667	Sterimol/B1: 2.11296	Sterimol/B2: 2.97033	Sterimol/B3: 3.75185
Sterimol/B4: 8.93758	Sterimol/L: 17.1804

Surface and Volume Properties
Accessible surface: 580.176	Positive charged surface: 401.928	Negative charged surface: 173.556	Volume: 302.5
Hydrophobic surface: 519.76	Hydrophilic surface: 60.416

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

MMs01989231
IFLAB-ZINC02455607