MMsINC Database Search


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MMsINC code: MMs00852503

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C(C(=O)NCCn1c2c(cc1C)cccc2)C)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-15-14-17-8-6-7-11-19(17)22(15)13-12-21-20(23)16(2)24-18-9-4-3-5-10-18/h3-11,14,16H,12-13H2,1-2H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6461 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.22668	SlogP: 3.79982	Reactive groups: 0

Topological Properties
Globularity: 0.0489125	Sterimol/B1: 2.26717	Sterimol/B2: 3.20536	Sterimol/B3: 4.42224
Sterimol/B4: 8.22536	Sterimol/L: 19.008

Surface and Volume Properties
Accessible surface: 619.396	Positive charged surface: 361.92	Negative charged surface: 252.339	Volume: 330.125
Hydrophobic surface: 546.177	Hydrophilic surface: 73.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.