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MMsINC code: MMs01686370

Type: Ionized
Formula: C₂₁H₂₃N₄O+

SMILES:

O=C(N1CC[NH+](CC1)C\C=C\c1ccccc1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C21H22N4O/c26-21(20-18-10-4-5-11-19(18)22-23-20)25-15-13-24(14-16-25)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,23)/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8853 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -4.15672	SlogP: 1.617	Reactive groups: 0

Topological Properties
Globularity: 0.0285514	Sterimol/B1: 3.01763	Sterimol/B2: 3.49568	Sterimol/B3: 3.58256
Sterimol/B4: 6.83982	Sterimol/L: 20.5862

Surface and Volume Properties
Accessible surface: 646.824	Positive charged surface: 423.17	Negative charged surface: 217.87	Volume: 355.125
Hydrophobic surface: 531.769	Hydrophilic surface: 115.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01686369
ENAMINE-ZINC06610427