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MMsINC code: MMs02039180

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O=C(Nc1ccc(cc1)CC)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-2-16-7-9-18(10-8-16)23-21(27)15-26-13-11-17(12-14-26)22-24-19-5-3-4-6-20(19)25-22/h3-10,17H,2,11-15H2,1H3,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0379 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.95744	SlogP: 2.52627	Reactive groups: 0

Topological Properties
Globularity: 0.0283424	Sterimol/B1: 2.45073	Sterimol/B2: 2.55248	Sterimol/B3: 4.27817
Sterimol/B4: 6.77302	Sterimol/L: 22.3032

Surface and Volume Properties
Accessible surface: 687.266	Positive charged surface: 466.561	Negative charged surface: 220.705	Volume: 375.625
Hydrophobic surface: 565.659	Hydrophilic surface: 121.607

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02039179
IFLAB-ZINC04315072