MMsINC Database Search


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MMsINC code: MMs03475744

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(cc(cc2)C)C2C1CC=C2

InChI:

InChI=1/C21H23NO/c1-3-23-16-10-8-15(9-11-16)21-18-6-4-5-17(18)19-13-14(2)7-12-20(19)22-21/h4-5,7-13,17-18,21-22H,3,6H2,1-2H3/t17-,18+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9463 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -4.47209	SlogP: 5.31572	Reactive groups: 0

Topological Properties
Globularity: 0.0545345	Sterimol/B1: 2.78828	Sterimol/B2: 3.47785	Sterimol/B3: 3.85198
Sterimol/B4: 7.21103	Sterimol/L: 17.2942

Surface and Volume Properties
Accessible surface: 578.237	Positive charged surface: 381.705	Negative charged surface: 196.532	Volume: 320.625
Hydrophobic surface: 504.026	Hydrophilic surface: 74.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.