MMsINC Database Search


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MMsINC code: MMs01351222

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O=C1N(CCC1)CCOC(=O)C12CC3(CC(C1)CC(C3)C2)c1ccccc1

InChI:

InChI=1/C23H29NO3/c25-20-7-4-8-24(20)9-10-27-21(26)23-14-17-11-18(15-23)13-22(12-17,16-23)19-5-2-1-3-6-19/h1-3,5-6,17-18H,4,7-16H2/t17-,18+,22+,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4172 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.19785	SlogP: 3.6902	Reactive groups: 0

Topological Properties
Globularity: 0.109571	Sterimol/B1: 3.16277	Sterimol/B2: 3.32706	Sterimol/B3: 5.03292
Sterimol/B4: 6.53268	Sterimol/L: 17.0332

Surface and Volume Properties
Accessible surface: 606.314	Positive charged surface: 439.082	Negative charged surface: 167.232	Volume: 366.75
Hydrophobic surface: 556.338	Hydrophilic surface: 49.976

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

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.