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MMsINC code: MMs01275151

Type: Ionized
Formula: C₂₁H₂₃N₄O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H22N4O/c26-21(23-19-9-8-17-5-1-2-6-18(17)15-19)16-24-11-13-25(14-12-24)20-7-3-4-10-22-20/h1-10,15H,11-14,16H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.998 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -4.26206	SlogP: 1.5784	Reactive groups: 0

Topological Properties
Globularity: 0.0418324	Sterimol/B1: 2.95793	Sterimol/B2: 3.19502	Sterimol/B3: 4.20883
Sterimol/B4: 4.40188	Sterimol/L: 21.4247

Surface and Volume Properties
Accessible surface: 639.27	Positive charged surface: 436.294	Negative charged surface: 192.157	Volume: 350.875
Hydrophobic surface: 553.677	Hydrophilic surface: 85.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01275150
ENAMINE-ZINC02650649