MMsINC Database Search


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MMsINC code: MMs03115505

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C24H27N3O2/c1-3-4-6-18-10-14-20(15-11-18)24(28)27-16-5-7-21(27)23-25-22(26-29-23)19-12-8-17(2)9-13-19/h8-15,21H,3-7,16H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.737 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -8.03765	SlogP: 5.46039	Reactive groups: 0

Topological Properties
Globularity: 0.0311736	Sterimol/B1: 2.3946	Sterimol/B2: 3.09139	Sterimol/B3: 4.76077
Sterimol/B4: 8.23719	Sterimol/L: 22.7012

Surface and Volume Properties
Accessible surface: 722.287	Positive charged surface: 463.887	Negative charged surface: 258.4	Volume: 390.25
Hydrophobic surface: 634.281	Hydrophilic surface: 88.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.