MMsINC Database Search


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MMsINC code: MMs01910575

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC)c1ccc(cc1)C)cc(cc2)C

InChI:

InChI=1/C21H22N2O2/c1-4-20(24)23(18-8-5-14(2)6-9-18)13-17-12-16-11-15(3)7-10-19(16)22-21(17)25/h5-12H,4,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6113 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.27219	SlogP: 4.08214	Reactive groups: 0

Topological Properties
Globularity: 0.109116	Sterimol/B1: 2.11956	Sterimol/B2: 2.30352	Sterimol/B3: 5.41606
Sterimol/B4: 9.67008	Sterimol/L: 13.7763

Surface and Volume Properties
Accessible surface: 601.61	Positive charged surface: 391.434	Negative charged surface: 210.176	Volume: 336.75
Hydrophobic surface: 501.911	Hydrophilic surface: 99.699

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.