MMsINC Database Search


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MMsINC code: MMs00275190

Type: Ionized
Formula: C₁₇H₁₉N₂O+

SMILES:

O(C)c1ccccc1C[NH2+]Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O/c1-20-17-9-5-2-6-13(17)10-18-11-14-12-19-16-8-4-3-7-15(14)16/h2-9,12,18-19H,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8264 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -3.20917	SlogP: 2.9729	Reactive groups: 0

Topological Properties
Globularity: 0.108933	Sterimol/B1: 2.18872	Sterimol/B2: 3.12417	Sterimol/B3: 4.43134
Sterimol/B4: 7.1258	Sterimol/L: 14.9419

Surface and Volume Properties
Accessible surface: 534.474	Positive charged surface: 354.908	Negative charged surface: 174.703	Volume: 280.75
Hydrophobic surface: 469.182	Hydrophilic surface: 65.292

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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Parent related molecule:

MMs00275189
ASINEX-ZINC02573307