MMsINC Database Search


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MMsINC code: MMs01001085

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

O=C(N(Cc1ccccc1)CC[NH+](C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H23N3O/c1-23(2)14-15-24(16-17-8-4-3-5-9-17)21(25)20-13-12-18-10-6-7-11-19(18)22-20/h3-13H,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6013 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -3.80788	SlogP: 2.2881	Reactive groups: 0

Topological Properties
Globularity: 0.0847053	Sterimol/B1: 2.15992	Sterimol/B2: 2.56543	Sterimol/B3: 5.06967
Sterimol/B4: 8.93444	Sterimol/L: 16.299

Surface and Volume Properties
Accessible surface: 600.715	Positive charged surface: 393.02	Negative charged surface: 202.768	Volume: 352.125
Hydrophobic surface: 511.34	Hydrophilic surface: 89.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01001084
CHEMDIV-ZINC06721484