MMsINC Database Search


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MMsINC code: MMs01126260

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(C)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H30N4O2/c1-16(2)25(22(28)23-18-9-7-17(3)8-10-18)15-21(27)26(19-11-12-19)14-20-6-5-13-24(20)4/h5-10,13,16,19H,11-12,14-15H2,1-4H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9978 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.32755	SlogP: 4.39262	Reactive groups: 0

Topological Properties
Globularity: 0.108456	Sterimol/B1: 3.46562	Sterimol/B2: 4.19068	Sterimol/B3: 5.47971
Sterimol/B4: 6.33821	Sterimol/L: 18.9731

Surface and Volume Properties
Accessible surface: 658.691	Positive charged surface: 431.69	Negative charged surface: 227.001	Volume: 394.875
Hydrophobic surface: 523.679	Hydrophilic surface: 135.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.