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MMsINC code: MMs01647302

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O=C1N(N=C(CC1)C(=O)N1CCN(CC1)Cc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C24H28N4O2/c1-18-8-9-19(2)22(16-18)28-23(29)11-10-21(25-28)24(30)27-14-12-26(13-15-27)17-20-6-4-3-5-7-20/h3-9,16H,10-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.262 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -4.4473	SlogP: 3.39704	Reactive groups: 0

Topological Properties
Globularity: 0.0973327	Sterimol/B1: 2.45828	Sterimol/B2: 2.54782	Sterimol/B3: 6.54139
Sterimol/B4: 9.00802	Sterimol/L: 18.1634

Surface and Volume Properties
Accessible surface: 693.171	Positive charged surface: 455.342	Negative charged surface: 237.829	Volume: 403
Hydrophobic surface: 619.846	Hydrophilic surface: 73.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01647303
ENAMINE-ZINC05938271