MMsINC Database Search


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MMsINC code: MMs00414963

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O(CCCC)c1ccc(NC(=O)C2CCN(CC2)c2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C22H30N4O2/c1-4-5-14-28-20-8-6-19(7-9-20)25-21(27)18-10-12-26(13-11-18)22-23-16(2)15-17(3)24-22/h6-9,15,18H,4-5,10-14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2524 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -4.84354	SlogP: 4.12744	Reactive groups: 0

Topological Properties
Globularity: 0.0217079	Sterimol/B1: 3.7861	Sterimol/B2: 3.9738	Sterimol/B3: 4.48006
Sterimol/B4: 4.90007	Sterimol/L: 24.0254

Surface and Volume Properties
Accessible surface: 737.382	Positive charged surface: 539.185	Negative charged surface: 198.197	Volume: 392.75
Hydrophobic surface: 646.372	Hydrophilic surface: 91.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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.