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MMsINC code: MMs03354051

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2cc(OC)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O2/c1-26-17-6-4-5-16(15-17)22-21-18-7-2-3-8-19(18)23-20(24-21)9-10-25-11-13-27-14-12-25/h2-8,15H,9-14H2,1H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1947 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.14821	SlogP: 1.83957	Reactive groups: 0

Topological Properties
Globularity: 0.0727205	Sterimol/B1: 2.31344	Sterimol/B2: 3.06298	Sterimol/B3: 4.56777
Sterimol/B4: 12.0875	Sterimol/L: 16.8665

Surface and Volume Properties
Accessible surface: 670.251	Positive charged surface: 495.698	Negative charged surface: 168.583	Volume: 367.625
Hydrophobic surface: 584.203	Hydrophilic surface: 86.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03354050
PUBCHEM-ZINC05704000