MMsINC Database Search


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MMsINC code: MMs02905207

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccc1C)CCCC

InChI:

InChI=1/C20H21N3O3/c1-3-4-12-23-15-10-6-5-9-14(15)17(24)16(20(23)26)19(25)22-18-13(2)8-7-11-21-18/h5-11,26H,3-4,12H2,1-2H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9004 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.26571	SlogP: 3.60112	Reactive groups: 1

Topological Properties
Globularity: 0.0896307	Sterimol/B1: 2.31192	Sterimol/B2: 3.66696	Sterimol/B3: 4.30996
Sterimol/B4: 9.96465	Sterimol/L: 16.0148

Surface and Volume Properties
Accessible surface: 615.782	Positive charged surface: 393.905	Negative charged surface: 221.877	Volume: 339.625
Hydrophobic surface: 485.404	Hydrophilic surface: 130.378

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.