MMsINC Database Search


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MMsINC code: MMs02230265

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

OC1c2c(CCC1C1NCCc3c1cccc3)ccc1c2cccc1

InChI:

InChI=1/C23H23NO/c25-23-20(22-19-8-4-2-6-16(19)13-14-24-22)12-11-17-10-9-15-5-1-3-7-18(15)21(17)23/h1-10,20,22-25H,11-14H2/t20-,22+,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.511 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.52791	SlogP: 4.51354	Reactive groups: 0

Topological Properties
Globularity: 0.0958191	Sterimol/B1: 3.36699	Sterimol/B2: 3.40865	Sterimol/B3: 4.17506
Sterimol/B4: 5.98009	Sterimol/L: 15.9714

Surface and Volume Properties
Accessible surface: 565.472	Positive charged surface: 356.161	Negative charged surface: 199.096	Volume: 333.625
Hydrophobic surface: 524.478	Hydrophilic surface: 40.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02230266
NCID-ZINC01569676