MMsINC Database Search


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MMsINC code: MMs00892504

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCCC)cc1

InChI:

InChI=1/C20H23N3O2/c1-4-12-21-20(24)15-6-11-19-18(13-15)22-14(3)23(19)16-7-9-17(10-8-16)25-5-2/h6-11,13H,4-5,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4597 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.56744	SlogP: 3.87242	Reactive groups: 0

Topological Properties
Globularity: 0.0256748	Sterimol/B1: 3.22513	Sterimol/B2: 3.28471	Sterimol/B3: 3.63926
Sterimol/B4: 8.55631	Sterimol/L: 19.8068

Surface and Volume Properties
Accessible surface: 648.994	Positive charged surface: 427.801	Negative charged surface: 221.193	Volume: 342.25
Hydrophobic surface: 525.852	Hydrophilic surface: 123.142

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

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Ions/Tautomers related molecules: no related molecules available.