MMsINC Database Search


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MMsINC code: MMs03372536

Type: Ionized
Formula: C₂₁H₂₃N₄O₃+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2cc3OCOc3cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H22N4O3/c1-2-4-17-16(3-1)21(22-15-5-6-18-19(13-15)28-14-27-18)24-20(23-17)7-8-25-9-11-26-12-10-25/h1-6,13H,7-12,14H2,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5402 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -4.05293	SlogP: 1.55967	Reactive groups: 0

Topological Properties
Globularity: 0.0677208	Sterimol/B1: 3.13134	Sterimol/B2: 3.33497	Sterimol/B3: 3.89305
Sterimol/B4: 11.6695	Sterimol/L: 16.3263

Surface and Volume Properties
Accessible surface: 662.259	Positive charged surface: 477.463	Negative charged surface: 180.151	Volume: 364.5
Hydrophobic surface: 534.676	Hydrophilic surface: 127.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs03372535
PUBCHEM-ZINC05757286