MMsINC Database Search


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MMsINC code: MMs03920600

Type: Ionized
Formula: C₂₁H₂₆N₃+

SMILES:

[NH+](CCNc1cc(nc2c1cccc2)-c1ccc(cc1)CC)(C)C

InChI:

InChI=1/C21H25N3/c1-4-16-9-11-17(12-10-16)20-15-21(22-13-14-24(2)3)18-7-5-6-8-19(18)23-20/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6767 kcal/mol

Physical Properties
Molecular Weight: 320.46 g/mol	logS: -5.0277	SlogP: 3.02057	Reactive groups: 0

Topological Properties
Globularity: 0.0366808	Sterimol/B1: 2.67836	Sterimol/B2: 3.15547	Sterimol/B3: 3.86642
Sterimol/B4: 10.93	Sterimol/L: 16.5444

Surface and Volume Properties
Accessible surface: 644.551	Positive charged surface: 462.516	Negative charged surface: 171.277	Volume: 348.875
Hydrophobic surface: 536.495	Hydrophilic surface: 108.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03920599
SIAL-ZINC04542550