MMsINC Database Search


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MMsINC code: MMs00230336

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

OC1(CCN(C1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO/c23-21(20-11-10-18-8-4-5-9-19(18)14-20)12-13-22(16-21)15-17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.415 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.05018	SlogP: 4.5112	Reactive groups: 0

Topological Properties
Globularity: 0.0523138	Sterimol/B1: 2.097	Sterimol/B2: 3.47358	Sterimol/B3: 4.77297
Sterimol/B4: 5.31069	Sterimol/L: 17.4841

Surface and Volume Properties
Accessible surface: 560.322	Positive charged surface: 332.348	Negative charged surface: 216.021	Volume: 313.125
Hydrophobic surface: 521.867	Hydrophilic surface: 38.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00230337
ASINEX-ZINC01186359