MMsINC Database Search


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MMsINC code: MMs00602922

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O=C(c1c(cc(cc1C)C)C)c1ccc(cc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C21H25NO2/c1-13-11-14(2)18(15(3)12-13)19(23)16-7-9-17(10-8-16)20(24)22-21(4,5)6/h7-12H,1-6H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6678 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -6.00721	SlogP: 4.37116	Reactive groups: 0

Topological Properties
Globularity: 0.107723	Sterimol/B1: 2.11554	Sterimol/B2: 4.71089	Sterimol/B3: 4.7583
Sterimol/B4: 7.5871	Sterimol/L: 17.0114

Surface and Volume Properties
Accessible surface: 609.113	Positive charged surface: 371.135	Negative charged surface: 237.978	Volume: 341.5
Hydrophobic surface: 508.068	Hydrophilic surface: 101.045

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.