MMsINC Database Search


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MMsINC code: MMs00720399

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O(CCCNC(C)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H23NO/c1-17(18-9-3-2-4-10-18)22-15-8-16-23-21-14-7-12-19-11-5-6-13-20(19)21/h2-7,9-14,17,22H,8,15-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7493 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.37696	SlogP: 5.055	Reactive groups: 0

Topological Properties
Globularity: 0.0313538	Sterimol/B1: 2.21039	Sterimol/B2: 3.4091	Sterimol/B3: 5.20806
Sterimol/B4: 6.55562	Sterimol/L: 19.0426

Surface and Volume Properties
Accessible surface: 618.37	Positive charged surface: 380.563	Negative charged surface: 227.321	Volume: 327.375
Hydrophobic surface: 584.837	Hydrophilic surface: 33.533

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00720400
CHEMBRIDGE-ZINC02824068