MMsINC Database Search


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MMsINC code: MMs02010653

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C21H24N2O2/c1-14(2)25-19-8-6-17(7-9-19)21(24)22-13-16-5-10-20-18(12-16)11-15(3)23(20)4/h5-12,14H,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7616 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.50101	SlogP: 4.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0483234	Sterimol/B1: 2.19307	Sterimol/B2: 3.06284	Sterimol/B3: 5.11288
Sterimol/B4: 6.77346	Sterimol/L: 19.9591

Surface and Volume Properties
Accessible surface: 651.274	Positive charged surface: 414.478	Negative charged surface: 230.748	Volume: 349
Hydrophobic surface: 549.882	Hydrophilic surface: 101.392

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.