MMsINC Database Search


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MMsINC code: MMs00372812

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccccc1)C(C)C

InChI:

InChI=1/C22H24N4O/c1-15(2)21(27)25-19(18-11-9-16(3)10-12-18)13-20(17-7-5-4-6-8-17)26-22(25)23-14-24-26/h4-12,14-15,19-20H,13H2,1-3H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.994 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -5.34646	SlogP: 4.50092	Reactive groups: 0

Topological Properties
Globularity: 0.2212	Sterimol/B1: 2.00623	Sterimol/B2: 4.03367	Sterimol/B3: 5.72085
Sterimol/B4: 10.6693	Sterimol/L: 14.772

Surface and Volume Properties
Accessible surface: 621.485	Positive charged surface: 384.903	Negative charged surface: 236.581	Volume: 361.25
Hydrophobic surface: 498.986	Hydrophilic surface: 122.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.