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MMsINC code: MMs01386444

Type: Ionized
Formula: C₂₀H₂₅N₄O+

SMILES:

O=C(N1CCc2c1cccc2)C([NH+]1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C20H24N4O/c1-16(20(25)24-11-9-17-6-2-3-7-18(17)24)22-12-14-23(15-13-22)19-8-4-5-10-21-19/h2-8,10,16H,9,11-15H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.406 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -2.78927	SlogP: 0.76427	Reactive groups: 0

Topological Properties
Globularity: 0.0889829	Sterimol/B1: 2.21414	Sterimol/B2: 3.09796	Sterimol/B3: 5.23296
Sterimol/B4: 7.07471	Sterimol/L: 18.4375

Surface and Volume Properties
Accessible surface: 603.622	Positive charged surface: 435.518	Negative charged surface: 168.104	Volume: 346
Hydrophobic surface: 535.824	Hydrophilic surface: 67.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01386443
ENAMINE-ZINC03346153