MMsINC Database Search


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MMsINC code: MMs01174536

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C24H27N3O3/c1-3-4-6-17-8-10-19(11-9-17)24(28)27-16-5-7-21(27)23-25-22(26-30-23)18-12-14-20(29-2)15-13-18/h8-15,21H,3-7,16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.305 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -7.61411	SlogP: 5.16057	Reactive groups: 0

Topological Properties
Globularity: 0.0361675	Sterimol/B1: 2.60006	Sterimol/B2: 3.58596	Sterimol/B3: 4.7702
Sterimol/B4: 6.71741	Sterimol/L: 24.0828

Surface and Volume Properties
Accessible surface: 737.979	Positive charged surface: 492.358	Negative charged surface: 245.621	Volume: 402.875
Hydrophobic surface: 636.186	Hydrophilic surface: 101.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.