MMsINC Database Search


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MMsINC code: MMs02287297

Type: Neutral
Formula: C₂₁H₂₇N₂O+

SMILES:

O=C1Nc2c(cccc2)C1(CC[N+](CC)(CC)C)c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-4-23(3,5-2)16-15-21(17-11-7-6-8-12-17)18-13-9-10-14-19(18)22-20(21)24/h6-14H,4-5,15-16H2,1-3H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.757 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.91156	SlogP: 3.8013	Reactive groups: 0

Topological Properties
Globularity: 0.217551	Sterimol/B1: 2.56956	Sterimol/B2: 5.82063	Sterimol/B3: 5.98919
Sterimol/B4: 6.5521	Sterimol/L: 14.5394

Surface and Volume Properties
Accessible surface: 561.398	Positive charged surface: 365.854	Negative charged surface: 195.544	Volume: 339.125
Hydrophobic surface: 441.89	Hydrophilic surface: 119.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.