MMsINC Database Search


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MMsINC code: MMs03095325

Type: Neutral
Formula: C₂₁H₃₁N₃O₂

SMILES:

O=C(N1C(CCCC1C)C)c1nc(ccc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C21H31N3O2/c1-14-8-5-9-15(2)23(14)20(25)18-12-7-13-19(22-18)21(26)24-16(3)10-6-11-17(24)4/h7,12-17H,5-6,8-11H2,1-4H3/t14-,15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=324.382 kcal/mol

Physical Properties
Molecular Weight: 357.498 g/mol	logS: -3.33	SlogP: 3.8878	Reactive groups: 0

Topological Properties
Globularity: 0.13148	Sterimol/B1: 2.32695	Sterimol/B2: 3.0896	Sterimol/B3: 4.95102
Sterimol/B4: 7.30408	Sterimol/L: 15.7446

Surface and Volume Properties
Accessible surface: 594.428	Positive charged surface: 430.955	Negative charged surface: 163.473	Volume: 356.75
Hydrophobic surface: 496.318	Hydrophilic surface: 98.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.