MMsINC Database Search


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MMsINC code: MMs01736417

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1Cc1cc(cc(c1)C)C

InChI:

InChI=1/C21H23NO2/c1-15-10-16(2)12-18(11-15)13-19-14-20(23)22(21(19)24)9-8-17-6-4-3-5-7-17/h3-7,10-12,19H,8-9,13-14H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2202 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.43825	SlogP: 3.46368	Reactive groups: 0

Topological Properties
Globularity: 0.0387588	Sterimol/B1: 2.26732	Sterimol/B2: 4.00004	Sterimol/B3: 5.13752
Sterimol/B4: 6.07549	Sterimol/L: 17.3883

Surface and Volume Properties
Accessible surface: 603.807	Positive charged surface: 368.911	Negative charged surface: 234.896	Volume: 332.25
Hydrophobic surface: 547.45	Hydrophilic surface: 56.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.