MMsINC Database Search


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MMsINC code: MMs02075369

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C20H20N2O3/c1-12-16-11-14(10-13-6-5-9-22(18(13)16)20(12)24)21-19(23)15-7-3-4-8-17(15)25-2/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.191 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.27263	SlogP: 3.34377	Reactive groups: 0

Topological Properties
Globularity: 0.0467899	Sterimol/B1: 2.22727	Sterimol/B2: 2.38922	Sterimol/B3: 4.90997
Sterimol/B4: 7.68424	Sterimol/L: 16.3372

Surface and Volume Properties
Accessible surface: 584.375	Positive charged surface: 407.064	Negative charged surface: 177.311	Volume: 322
Hydrophobic surface: 487.347	Hydrophilic surface: 97.028

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: no related molecules available.