MMsINC Database Search


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MMsINC code: MMs01164047

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CC)CC)c1ccccc1

InChI:

InChI=1/C19H21N3O/c1-3-16(20-4-2)18-21-17-13-9-8-12-15(17)19(23)22(18)14-10-6-5-7-11-14/h5-13,16,20H,3-4H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5164 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.50806	SlogP: 2.7389	Reactive groups: 0

Topological Properties
Globularity: 0.207187	Sterimol/B1: 2.51031	Sterimol/B2: 4.9607	Sterimol/B3: 6.07679
Sterimol/B4: 7.28103	Sterimol/L: 13.7282

Surface and Volume Properties
Accessible surface: 568.199	Positive charged surface: 360.155	Negative charged surface: 208.044	Volume: 321.625
Hydrophobic surface: 479.094	Hydrophilic surface: 89.105

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:

MMs01164046
COMGENEX-ZINC04872140