MMsINC Database Search


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MMsINC code: MMs02900315

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O1Cc2cc(C(=O)NCc3ccccc3)c(nc2CC1(C)C)NCCO

InChI:

InChI=1/C20H25N3O3/c1-20(2)11-17-15(13-26-20)10-16(18(23-17)21-8-9-24)19(25)22-12-14-6-4-3-5-7-14/h3-7,10,24H,8-9,11-13H2,1-2H3,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9548 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.05336	SlogP: 2.79987	Reactive groups: 0

Topological Properties
Globularity: 0.0653986	Sterimol/B1: 2.25286	Sterimol/B2: 2.94904	Sterimol/B3: 5.09408
Sterimol/B4: 10.1594	Sterimol/L: 16.5544

Surface and Volume Properties
Accessible surface: 650.851	Positive charged surface: 466.359	Negative charged surface: 184.492	Volume: 351.625
Hydrophobic surface: 484.65	Hydrophilic surface: 166.201

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.