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CHEMDIV-ZINC04910882

MMsINC code: MMs00964543

Type: Neutral
Formula: C₂₄H₂₈N₄O

SMILES:

O=C(Nc1ccccc1N1CCN(CC1)C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C24H28N4O/c1-26-15-17-28(18-16-26)22-12-6-5-11-21(22)25-24(29)23(27-13-7-8-14-27)19-20-9-3-2-4-10-20/h2-14,23H,15-19H2,1H3,(H,25,29)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.448 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.515 g/mol	logS: -3.52205	SlogP: 3.75787	Reactive groups: 0

Topological Properties
Globularity: 0.158846	Sterimol/B1: 1.97082	Sterimol/B2: 4.48228	Sterimol/B3: 5.34358
Sterimol/B4: 10.4815	Sterimol/L: 15.5249

Surface and Volume Properties
Accessible surface: 687.482	Positive charged surface: 477.926	Negative charged surface: 209.556	Volume: 399
Hydrophobic surface: 640.343	Hydrophilic surface: 47.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00964544
CHEMDIV-ZINC04910882