MMsINC Database Search


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MMsINC code: MMs00249968

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

o1nc(C)c(C(=O)N(CC(=O)NC2CCCC2)c2cc(C)c(cc2)C)c1C

InChI:

InChI=1/C21H27N3O3/c1-13-9-10-18(11-14(13)2)24(12-19(25)22-17-7-5-6-8-17)21(26)20-15(3)23-27-16(20)4/h9-11,17H,5-8,12H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.43 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.59834	SlogP: 3.61388	Reactive groups: 0

Topological Properties
Globularity: 0.163192	Sterimol/B1: 2.49159	Sterimol/B2: 3.85025	Sterimol/B3: 5.18452
Sterimol/B4: 8.41997	Sterimol/L: 15.2758

Surface and Volume Properties
Accessible surface: 635.961	Positive charged surface: 409.471	Negative charged surface: 226.49	Volume: 370.125
Hydrophobic surface: 559.029	Hydrophilic surface: 76.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.