MMsINC Database Search


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MMsINC code: MMs02196989

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)C(O)C(n1nc(cc1C)C)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-14-13-15(2)22(21-14)19(16-7-5-4-6-8-16)20(23)17-9-11-18(24-3)12-10-17/h4-13,19-20,23H,1-3H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0731 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.72535	SlogP: 4.02254	Reactive groups: 0

Topological Properties
Globularity: 0.178996	Sterimol/B1: 2.21462	Sterimol/B2: 3.15184	Sterimol/B3: 5.47195
Sterimol/B4: 8.78066	Sterimol/L: 16.1567

Surface and Volume Properties
Accessible surface: 578.536	Positive charged surface: 371.156	Negative charged surface: 207.379	Volume: 332.125
Hydrophobic surface: 531.219	Hydrophilic surface: 47.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.