MMsINC Database Search


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MMsINC code: MMs00852784

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CC)c1ccc(N(C(=O)Cc2c3c(n(c2)C)cccc3)CC)cc1

InChI:

InChI=1/C21H24N2O2/c1-4-23(17-10-12-18(13-11-17)25-5-2)21(24)14-16-15-22(3)20-9-7-6-8-19(16)20/h6-13,15H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2081 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.19906	SlogP: 4.53177	Reactive groups: 0

Topological Properties
Globularity: 0.121945	Sterimol/B1: 2.36108	Sterimol/B2: 3.92663	Sterimol/B3: 5.34881
Sterimol/B4: 8.84882	Sterimol/L: 17.5593

Surface and Volume Properties
Accessible surface: 644.898	Positive charged surface: 429.109	Negative charged surface: 212.428	Volume: 347.5
Hydrophobic surface: 560.228	Hydrophilic surface: 84.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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.