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MMsINC code: MMs02039240

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O=C(NCCc1ccccc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c27-21(23-13-10-17-6-2-1-3-7-17)16-26-14-11-18(12-15-26)22-24-19-8-4-5-9-20(19)25-22/h1-9,18H,10-16H2,(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)=55.1559 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -3.97381	SlogP: 1.68407	Reactive groups: 0

Topological Properties
Globularity: 0.0346298	Sterimol/B1: 2.34843	Sterimol/B2: 3.32178	Sterimol/B3: 3.70201
Sterimol/B4: 6.62381	Sterimol/L: 22.5954

Surface and Volume Properties
Accessible surface: 690.248	Positive charged surface: 467.443	Negative charged surface: 222.805	Volume: 374.625
Hydrophobic surface: 585.905	Hydrophilic surface: 104.343

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

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Parent related molecule:

MMs02039239
IFLAB-ZINC04315177