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MMsINC code: MMs01710512

Type: Ionized
Formula: C₂₄H₂₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1cn(nc1-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C24H28N4O/c1-4-26-12-14-27(15-13-26)24(29)22-17-28(21-8-6-5-7-9-21)25-23(22)20-11-10-18(2)19(3)16-20/h5-11,16-17H,4,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.188 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -5.2715	SlogP: 2.51674	Reactive groups: 0

Topological Properties
Globularity: 0.0809635	Sterimol/B1: 2.99563	Sterimol/B2: 5.13554	Sterimol/B3: 6.66906
Sterimol/B4: 8.76882	Sterimol/L: 16.9131

Surface and Volume Properties
Accessible surface: 702.149	Positive charged surface: 457.135	Negative charged surface: 245.014	Volume: 408.25
Hydrophobic surface: 607.396	Hydrophilic surface: 94.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01710511
ENAMINE-ZINC06881999