MMsINC Database Search


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MMsINC code: MMs00338425

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C(=O)c1cnc2c(cc(cc2)CC)c1NCc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.267 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.23586	SlogP: 4.85237	Reactive groups: 0

Topological Properties
Globularity: 0.0418691	Sterimol/B1: 2.16116	Sterimol/B2: 4.12321	Sterimol/B3: 5.45975
Sterimol/B4: 8.51509	Sterimol/L: 16.3118

Surface and Volume Properties
Accessible surface: 617.244	Positive charged surface: 405.335	Negative charged surface: 207.655	Volume: 342.875
Hydrophobic surface: 508.378	Hydrophilic surface: 108.866

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.