MMsINC Database Search


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MMsINC code: MMs02639084

Type: Neutral
Formula: C₂₁H₂₇N₂O+

SMILES:

OCC[N+]1(CC2C(N(c3c2cccc3)Cc2ccccc2)CC1)C

InChI:

InChI=1/C21H27N2O/c1-23(13-14-24)12-11-21-19(16-23)18-9-5-6-10-20(18)22(21)15-17-7-3-2-4-8-17/h2-10,19,21,24H,11-16H2,1H3/q+1/t19-,21-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.116 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.0542	SlogP: 3.268	Reactive groups: 0

Topological Properties
Globularity: 0.103685	Sterimol/B1: 2.45743	Sterimol/B2: 4.46444	Sterimol/B3: 5.11161
Sterimol/B4: 6.6811	Sterimol/L: 14.8553

Surface and Volume Properties
Accessible surface: 549.532	Positive charged surface: 393.597	Negative charged surface: 155.935	Volume: 333.625
Hydrophobic surface: 478.846	Hydrophilic surface: 70.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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: no related molecules available.