MMsINC Database Search


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MMsINC code: MMs00710963

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)CCC(C)C

InChI:

InChI=1/C20H25NO2/c1-15(2)11-12-23-14-16(22)13-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,15-16,22H,11-14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2049 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.91499	SlogP: 4.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0461603	Sterimol/B1: 2.83151	Sterimol/B2: 4.07697	Sterimol/B3: 5.05831
Sterimol/B4: 6.82151	Sterimol/L: 17.4105

Surface and Volume Properties
Accessible surface: 604.014	Positive charged surface: 389.548	Negative charged surface: 203.592	Volume: 331
Hydrophobic surface: 529.294	Hydrophilic surface: 74.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.