MMsINC Database Search


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MMsINC code: MMs00756241

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)Cc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H25N3O2/c1-16(2)18-5-3-17(4-6-18)15-21-11-13-22(14-12-21)19-7-9-20(10-8-19)23(24)25/h3-10,16H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.796 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.39712	SlogP: 2.8897	Reactive groups: 0

Topological Properties
Globularity: 0.0549987	Sterimol/B1: 3.65872	Sterimol/B2: 4.19322	Sterimol/B3: 4.20678
Sterimol/B4: 4.72969	Sterimol/L: 20.4884

Surface and Volume Properties
Accessible surface: 626.8	Positive charged surface: 407.721	Negative charged surface: 219.079	Volume: 349.25
Hydrophobic surface: 478.212	Hydrophilic surface: 148.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00756240
CHEMBRIDGE-ZINC03879799