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MMsINC code: MMs01762964

Type: Ionized
Formula: C₂₂H₂₃N₄O₃+

SMILES:

O1CC[NH+](CC1)CCN1c2c(-n3cc(nc13)-c1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C22H22N4O3/c1-2-4-19-18(3-1)25(8-7-24-9-11-27-12-10-24)22-23-17(14-26(19)22)16-5-6-20-21(13-16)29-15-28-20/h1-6,13-14H,7-12,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.131 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -4.92974	SlogP: 1.6346	Reactive groups: 0

Topological Properties
Globularity: 0.038598	Sterimol/B1: 2.55303	Sterimol/B2: 3.307	Sterimol/B3: 3.34557
Sterimol/B4: 11.4826	Sterimol/L: 16.8422

Surface and Volume Properties
Accessible surface: 662.371	Positive charged surface: 469.568	Negative charged surface: 192.803	Volume: 373.375
Hydrophobic surface: 537.362	Hydrophilic surface: 125.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01762963
IBS-ZINC01238907