MMsINC Database Search


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MMsINC code: MMs02259531

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(c1ccc(cc1)C(=O)C(CN(C)C)C[NH+](C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O2/c1-16-6-10-19(11-7-16)25-20-12-8-17(9-13-20)21(24)18(14-22(2)3)15-23(4)5/h6-13,18H,14-15H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4548 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -3.47429	SlogP: 2.29232	Reactive groups: 0

Topological Properties
Globularity: 0.0807007	Sterimol/B1: 2.76525	Sterimol/B2: 5.22731	Sterimol/B3: 5.29922
Sterimol/B4: 5.80913	Sterimol/L: 17.9712

Surface and Volume Properties
Accessible surface: 661.931	Positive charged surface: 507.823	Negative charged surface: 154.108	Volume: 368.75
Hydrophobic surface: 599.941	Hydrophilic surface: 61.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02259530
NCID-ZINC01607909