MMsINC Database Search


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MMsINC code: MMs01751867

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC)c1cc2cc(ncc2cc1OCC)Nc1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-4-23-18-10-15-12-20(22-17-8-6-14(3)7-9-17)21-13-16(15)11-19(18)24-5-2/h6-13H,4-5H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8287 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.1653	SlogP: 5.08422	Reactive groups: 0

Topological Properties
Globularity: 0.0160622	Sterimol/B1: 2.57203	Sterimol/B2: 2.60481	Sterimol/B3: 2.97512
Sterimol/B4: 9.28258	Sterimol/L: 17.7427

Surface and Volume Properties
Accessible surface: 627.122	Positive charged surface: 433.281	Negative charged surface: 183.733	Volume: 328.375
Hydrophobic surface: 540.775	Hydrophilic surface: 86.347

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.