MMsINC Database Search


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MMsINC code: MMs03371069

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2cc(ccc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O/c1-16-5-4-6-17(15-16)22-21-18-7-2-3-8-19(18)23-20(24-21)9-10-25-11-13-26-14-12-25/h2-8,15H,9-14H2,1H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.886 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.57175	SlogP: 2.13939	Reactive groups: 0

Topological Properties
Globularity: 0.0742076	Sterimol/B1: 2.51848	Sterimol/B2: 2.87499	Sterimol/B3: 4.88848
Sterimol/B4: 10.9365	Sterimol/L: 16.7362

Surface and Volume Properties
Accessible surface: 654.238	Positive charged surface: 462.76	Negative charged surface: 186.162	Volume: 357.125
Hydrophobic surface: 579.627	Hydrophilic surface: 74.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03371068
PUBCHEM-ZINC05751783