MMsINC Database Search


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MMsINC code: MMs01189679

Type: Tautomer
Formula: C₁₉H₂₃N₃O₃

SMILES:

O1CCOc2c1cc(cc2)CN(Cc1cccnc1)C(=O)CN(C)C

InChI:

InChI=1/C19H23N3O3/c1-21(2)14-19(23)22(13-16-4-3-7-20-11-16)12-15-5-6-17-18(10-15)25-9-8-24-17/h3-7,10-11H,8-9,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.339 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -2.08227	SlogP: 2.476	Reactive groups: 0

Topological Properties
Globularity: 0.0792383	Sterimol/B1: 2.31988	Sterimol/B2: 3.44747	Sterimol/B3: 4.52675
Sterimol/B4: 9.08435	Sterimol/L: 16.0969

Surface and Volume Properties
Accessible surface: 597.42	Positive charged surface: 468.546	Negative charged surface: 128.873	Volume: 336.125
Hydrophobic surface: 526.863	Hydrophilic surface: 70.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01189678
COMGENEX-ZINC06707680