MMsINC Database Search


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MMsINC code: MMs01767427

Type: Neutral
Formula: C₂₁H₂₅N₂O₃+

SMILES:

O(C)c1cc2c(cc1NC)cc[n+](C)c2Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H24N2O3/c1-22-17-12-15-8-9-23(2)18(16(15)13-20(17)25-4)10-14-6-7-19(24-3)21(11-14)26-5/h6-9,11-13H,10H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.96 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -3.77769	SlogP: 3.68177	Reactive groups: 0

Topological Properties
Globularity: 0.135596	Sterimol/B1: 2.44587	Sterimol/B2: 5.54377	Sterimol/B3: 5.7914
Sterimol/B4: 5.99484	Sterimol/L: 16.0332

Surface and Volume Properties
Accessible surface: 610.146	Positive charged surface: 510.574	Negative charged surface: 90.0365	Volume: 354
Hydrophobic surface: 529.521	Hydrophilic surface: 80.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.