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CHEMSTAR-ZINC04118763

MMsINC code: MMs01106242

Type: Ionized
Formula: C₂₀H₂₂N₅O₃+

SMILES:

O1CC[NH+](CC1)C(c1cc2OCOc2cc1)c1nnnn1-c1ccccc1C

InChI:

InChI=1/C20H21N5O3/c1-14-4-2-3-5-16(14)25-20(21-22-23-25)19(24-8-10-26-11-9-24)15-6-7-17-18(12-15)28-13-27-17/h2-7,12,19H,8-11,13H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8821 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.428 g/mol	logS: -2.90716	SlogP: 0.79942	Reactive groups: 0

Topological Properties
Globularity: 0.241053	Sterimol/B1: 2.61896	Sterimol/B2: 3.0823	Sterimol/B3: 6.74507
Sterimol/B4: 8.78644	Sterimol/L: 13.8624

Surface and Volume Properties
Accessible surface: 599.722	Positive charged surface: 399.347	Negative charged surface: 167.363	Volume: 359.25
Hydrophobic surface: 498.153	Hydrophilic surface: 101.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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:

MMs01106241
CHEMSTAR-ZINC04118763