MMsINC Database Search


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MMsINC code: MMs00683469

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1)C(O)C(Nc1ccc(cc1)C)c1nc2c(n1C)cccc2

InChI:

InChI=1/C24H25N3O2/c1-16-8-12-18(13-9-16)25-22(23(28)17-10-14-19(29-3)15-11-17)24-26-20-6-4-5-7-21(20)27(24)2/h4-15,22-23,25,28H,1-3H3/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.386 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.18443	SlogP: 5.32732	Reactive groups: 0

Topological Properties
Globularity: 0.166784	Sterimol/B1: 2.56091	Sterimol/B2: 5.1467	Sterimol/B3: 6.26002
Sterimol/B4: 7.69343	Sterimol/L: 17.4341

Surface and Volume Properties
Accessible surface: 660.358	Positive charged surface: 415.011	Negative charged surface: 245.346	Volume: 387.125
Hydrophobic surface: 596.213	Hydrophilic surface: 64.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.