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MMsINC code: MMs01810884

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O=C(NCC[NH+]1CCN(CC1)C(=O)\C=C\c1ccccc1)c1ncccc1

InChI:

InChI=1/C21H24N4O2/c26-20(10-9-18-6-2-1-3-7-18)25-16-14-24(15-17-25)13-12-23-21(27)19-8-4-5-11-22-19/h1-11H,12-17H2,(H,23,27)/p+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9579 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -2.78843	SlogP: 0.2519	Reactive groups: 0

Topological Properties
Globularity: 0.0270436	Sterimol/B1: 2.92523	Sterimol/B2: 3.40386	Sterimol/B3: 3.97224
Sterimol/B4: 7.14105	Sterimol/L: 22.6479

Surface and Volume Properties
Accessible surface: 683.522	Positive charged surface: 467.138	Negative charged surface: 216.384	Volume: 374.625
Hydrophobic surface: 563.236	Hydrophilic surface: 120.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01810883
IBS-ZINC02232752