MMsINC Database Search


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MMsINC code: MMs01868048

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(C(=O)c1c2c([nH]c1C)cc(cc2)C)C

InChI:

InChI=1/C22H25N3O3/c1-14-6-7-17-18(13-14)23-15(2)20(17)21(26)16(3)24-8-10-25(11-9-24)22(27)19-5-4-12-28-19/h4-7,12-13,16,23H,8-11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.054 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.72699	SlogP: 3.40694	Reactive groups: 0

Topological Properties
Globularity: 0.0431425	Sterimol/B1: 2.92336	Sterimol/B2: 3.02483	Sterimol/B3: 4.46228
Sterimol/B4: 6.86912	Sterimol/L: 20.0083

Surface and Volume Properties
Accessible surface: 648.8	Positive charged surface: 394.035	Negative charged surface: 250.196	Volume: 370.375
Hydrophobic surface: 544.008	Hydrophilic surface: 104.792

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

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Ions/Tautomers related molecules

MMs01868049
IBS-ZINC02449680