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MMsINC code: MMs01758004

Type: Neutral
Formula: C₂₄H₂₈N₄O

SMILES:

O=C(Nc1c2CCN(c2nc2c1cccc2)Cc1ccccc1)CNC(C)(C)C

InChI:

InChI=1/C24H28N4O/c1-24(2,3)25-15-21(29)27-22-18-11-7-8-12-20(18)26-23-19(22)13-14-28(23)16-17-9-5-4-6-10-17/h4-12,25H,13-16H2,1-3H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.863 kcal/mol

Physical Properties
Molecular Weight: 388.515 g/mol	logS: -5.11452	SlogP: 4.39047	Reactive groups: 0

Topological Properties
Globularity: 0.0623512	Sterimol/B1: 3.38262	Sterimol/B2: 4.19363	Sterimol/B3: 5.56736
Sterimol/B4: 6.25742	Sterimol/L: 18.1185

Surface and Volume Properties
Accessible surface: 668.765	Positive charged surface: 438.623	Negative charged surface: 225.676	Volume: 397
Hydrophobic surface: 535.501	Hydrophilic surface: 133.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01758005
IBS-ZINC00755160