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PUBCHEM-ZINC05444913

MMsINC code: MMs03271304

Type: Ionized
Formula: C₂₂H₂₀N₅O-

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(Cc1ccc(cc1)CC)c1nnn[n-]1

InChI:

InChI=1/C22H21N5O/c1-2-15-10-12-16(13-11-15)14-19(21-24-26-27-25-21)22(28)23-20-9-5-7-17-6-3-4-8-18(17)20/h3-13,19H,2,14H2,1H3,(H2,23,24,25,26,27,28)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0967 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.436 g/mol	logS: -5.79408	SlogP: 3.50934	Reactive groups: 0

Topological Properties
Globularity: 0.0436228	Sterimol/B1: 3.23097	Sterimol/B2: 4.79415	Sterimol/B3: 5.00978
Sterimol/B4: 5.08479	Sterimol/L: 19.6446

Surface and Volume Properties
Accessible surface: 641.791	Positive charged surface: 319.165	Negative charged surface: 311.264	Volume: 362.375
Hydrophobic surface: 504.054	Hydrophilic surface: 137.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
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:

MMs03271303
PUBCHEM-ZINC05444913