MMsINC Database Search


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MMsINC code: MMs00794823

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)NC1CCCCC1)c1cc(ccc1)C

InChI:

InChI=1/C21H25NO2/c1-16-6-5-9-20(14-16)24-15-17-10-12-18(13-11-17)21(23)22-19-7-3-2-4-8-19/h5-6,9-14,19H,2-4,7-8,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6749 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.29435	SlogP: 4.90292	Reactive groups: 0

Topological Properties
Globularity: 0.0323935	Sterimol/B1: 2.40052	Sterimol/B2: 3.20071	Sterimol/B3: 4.01861
Sterimol/B4: 5.71452	Sterimol/L: 20.5679

Surface and Volume Properties
Accessible surface: 634.133	Positive charged surface: 411.248	Negative charged surface: 222.886	Volume: 338.625
Hydrophobic surface: 590.024	Hydrophilic surface: 44.109

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.