MMsINC Database Search


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MMsINC code: MMs00991463

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)N(CC)c1cc(ccc1C)C)CCCCC2

InChI:

InChI=1/C24H27N3O2/c1-4-26(21-14-16(2)9-10-17(21)3)23(28)18-11-12-19-20(15-18)25-22-8-6-5-7-13-27(22)24(19)29/h9-12,14-15H,4-8,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.15 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.54713	SlogP: 5.02994	Reactive groups: 0

Topological Properties
Globularity: 0.086294	Sterimol/B1: 2.18384	Sterimol/B2: 3.48902	Sterimol/B3: 4.81096
Sterimol/B4: 8.80371	Sterimol/L: 16.2253

Surface and Volume Properties
Accessible surface: 636.584	Positive charged surface: 428.287	Negative charged surface: 208.297	Volume: 388.75
Hydrophobic surface: 541.39	Hydrophilic surface: 95.194

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.