MMsINC Database Search


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MMsINC code: MMs01192446

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CC)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H22N2O2/c1-4-13-25-20-8-6-7-18-17(20)14-19(23(18)5-2)21(24)22-16-11-9-15(3)10-12-16/h4,6-12,14H,1,5,13H2,2-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9252 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.03944	SlogP: 5.05312	Reactive groups: 0

Topological Properties
Globularity: 0.0251687	Sterimol/B1: 2.01298	Sterimol/B2: 2.45911	Sterimol/B3: 4.01583
Sterimol/B4: 10.379	Sterimol/L: 17.5992

Surface and Volume Properties
Accessible surface: 631.749	Positive charged surface: 380.655	Negative charged surface: 245.344	Volume: 343.875
Hydrophobic surface: 515.326	Hydrophilic surface: 116.423

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