MMsINC Database Search


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MMsINC code: MMs00729147

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O1CCN(CC1)c1nc(nc(Oc2ccc(cc2)CCCC)c1)-c1ccccc1

InChI:

InChI=1/C24H27N3O2/c1-2-3-7-19-10-12-21(13-11-19)29-23-18-22(27-14-16-28-17-15-27)25-24(26-23)20-8-5-4-6-9-20/h4-6,8-13,18H,2-3,7,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.712 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -7.6171	SlogP: 5.11507	Reactive groups: 0

Topological Properties
Globularity: 0.0331967	Sterimol/B1: 2.69653	Sterimol/B2: 3.81495	Sterimol/B3: 4.67269
Sterimol/B4: 8.93421	Sterimol/L: 20.3657

Surface and Volume Properties
Accessible surface: 699.197	Positive charged surface: 491.275	Negative charged surface: 203.601	Volume: 394.875
Hydrophobic surface: 630.274	Hydrophilic surface: 68.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.