MMsINC Database Search


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MMsINC code: MMs00092731

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)C1CCCCC1

InChI:

InChI=1/C21H25NO2/c23-16(15-24-17-8-2-1-3-9-17)14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,16-17,23H,1-3,8-9,14-15H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0991 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.82671	SlogP: 4.7711	Reactive groups: 0

Topological Properties
Globularity: 0.0395927	Sterimol/B1: 3.06335	Sterimol/B2: 3.14645	Sterimol/B3: 3.65833
Sterimol/B4: 8.80746	Sterimol/L: 16.9159

Surface and Volume Properties
Accessible surface: 607.153	Positive charged surface: 393.905	Negative charged surface: 202.392	Volume: 336.375
Hydrophobic surface: 572.858	Hydrophilic surface: 34.295

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.