MMsINC Database Search


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MMsINC code: MMs00531300

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(CCNC(=O)c1c2c(ccc1)cccc2)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H25NO2/c1-16(2)19-12-11-17(3)15-22(19)26-14-13-24-23(25)21-10-6-8-18-7-4-5-9-20(18)21/h4-12,15-16H,13-14H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7487 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -6.91844	SlogP: 5.08042	Reactive groups: 0

Topological Properties
Globularity: 0.0900705	Sterimol/B1: 2.18561	Sterimol/B2: 2.87135	Sterimol/B3: 5.80118
Sterimol/B4: 7.76273	Sterimol/L: 18.0659

Surface and Volume Properties
Accessible surface: 649.205	Positive charged surface: 403.102	Negative charged surface: 236.235	Volume: 363.25
Hydrophobic surface: 578.442	Hydrophilic surface: 70.763

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.