MMsINC Database Search


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MMsINC code: MMs02547199

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O=C1CCC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)CC1

InChI:

InChI=1/C21H21NO3/c23-15-11-9-14(10-12-15)22-21(24)25-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,14,20H,9-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9043 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -4.74021	SlogP: 4.0368	Reactive groups: 0

Topological Properties
Globularity: 0.0579276	Sterimol/B1: 3.32881	Sterimol/B2: 3.46919	Sterimol/B3: 4.26163
Sterimol/B4: 7.93139	Sterimol/L: 17.5745

Surface and Volume Properties
Accessible surface: 602.987	Positive charged surface: 362.605	Negative charged surface: 230.368	Volume: 329.25
Hydrophobic surface: 509.906	Hydrophilic surface: 93.081

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.