MMsINC Database Search


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MMsINC code: MMs01139809

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C22H28N4O2/c1-15-8-11-25(12-9-15)21-19-14-26(13-10-20(19)23-16(2)24-21)22(27)17-4-6-18(28-3)7-5-17/h4-7,15H,8-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.955 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.98328	SlogP: 3.49479	Reactive groups: 0

Topological Properties
Globularity: 0.143401	Sterimol/B1: 2.5698	Sterimol/B2: 4.44525	Sterimol/B3: 5.3004
Sterimol/B4: 8.44112	Sterimol/L: 15.2647

Surface and Volume Properties
Accessible surface: 630.354	Positive charged surface: 471.198	Negative charged surface: 159.157	Volume: 379.125
Hydrophobic surface: 532.735	Hydrophilic surface: 97.619

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: no related molecules available.