MMsINC Database Search


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MMsINC code: MMs01162577

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1)CC=C)CC=C

InChI:

InChI=1/C21H28N2O2/c1-3-12-22(17-21(24)18-25-14-4-2)16-20-11-8-13-23(20)15-19-9-6-5-7-10-19/h3-11,13,21,24H,1-2,12,14-18H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6643 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -2.42255	SlogP: 2.2036	Reactive groups: 0

Topological Properties
Globularity: 0.0772044	Sterimol/B1: 2.097	Sterimol/B2: 2.39469	Sterimol/B3: 5.28195
Sterimol/B4: 10.0311	Sterimol/L: 18.0139

Surface and Volume Properties
Accessible surface: 668.938	Positive charged surface: 442.879	Negative charged surface: 226.06	Volume: 375.375
Hydrophobic surface: 503.406	Hydrophilic surface: 165.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01162576
COMGENEX-ZINC04798068