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MMsINC code: MMs01665155

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)CNC(=O)N

InChI:

InChI=1/C20H24N4O2/c21-20(26)22-15-18(25)23-11-13-24(14-12-23)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H3,21,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1578 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -3.33504	SlogP: 0.2669	Reactive groups: 0

Topological Properties
Globularity: 0.0785844	Sterimol/B1: 2.28258	Sterimol/B2: 3.73433	Sterimol/B3: 3.96581
Sterimol/B4: 9.55514	Sterimol/L: 17.419

Surface and Volume Properties
Accessible surface: 634.885	Positive charged surface: 428.593	Negative charged surface: 206.292	Volume: 356.875
Hydrophobic surface: 452.929	Hydrophilic surface: 181.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01665154
ENAMINE-ZINC06508772