MMsINC Database Search


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MMsINC code: MMs00917659

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O(C(=O)c1ccc(cc1)C1CCC(CC1)CCCCC)c1cccnc1

InChI:

InChI=1/C23H29NO2/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23(25)26-22-7-5-16-24-17-22/h5,7,12-19H,2-4,6,8-11H2,1H3/t18-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3976 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -7.76488	SlogP: 6.1549	Reactive groups: 0

Topological Properties
Globularity: 0.0339921	Sterimol/B1: 2.45197	Sterimol/B2: 3.30049	Sterimol/B3: 3.92893
Sterimol/B4: 5.46194	Sterimol/L: 23.5105

Surface and Volume Properties
Accessible surface: 688.633	Positive charged surface: 499.834	Negative charged surface: 188.799	Volume: 372.875
Hydrophobic surface: 617.954	Hydrophilic surface: 70.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.