MMsINC Database Search


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MMsINC code: MMs01684808

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1)C1CCN(CC1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C24H28N4O2/c29-23(10-9-20-6-2-1-3-7-20)27-14-11-21(12-15-27)24(30)28-18-16-26(17-19-28)22-8-4-5-13-25-22/h1-10,13,21H,11-12,14-19H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.685 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -3.22999	SlogP: 2.6822	Reactive groups: 0

Topological Properties
Globularity: 0.0471719	Sterimol/B1: 2.50951	Sterimol/B2: 3.41574	Sterimol/B3: 3.93131
Sterimol/B4: 9.42206	Sterimol/L: 19.493

Surface and Volume Properties
Accessible surface: 717.444	Positive charged surface: 483.795	Negative charged surface: 233.649	Volume: 403.375
Hydrophobic surface: 633.521	Hydrophilic surface: 83.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.