MMsINC Database Search


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MMsINC code: MMs02276840

Type: Neutral
Formula: C₂₁H₂₃N₂O+

SMILES:

O(C(C)C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)C)c3C)C

InChI:

InChI=1/C21H22N2O/c1-12(2)24-15-6-7-19-17(10-15)20-13(3)18-11-23(5)9-8-16(18)14(4)21(20)22-19/h6-12H,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.988 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -5.35001	SlogP: 5.06204	Reactive groups: 0

Topological Properties
Globularity: 0.0211932	Sterimol/B1: 2.12129	Sterimol/B2: 3.15418	Sterimol/B3: 3.40279
Sterimol/B4: 8.07133	Sterimol/L: 17.3327

Surface and Volume Properties
Accessible surface: 584.948	Positive charged surface: 395.346	Negative charged surface: 167.754	Volume: 328.625
Hydrophobic surface: 469.154	Hydrophilic surface: 115.794

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.