MMsINC Database Search


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MMsINC code: MMs02305546

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NCCO)Cc1ccccc1

InChI:

InChI=1/C20H21NO2/c22-13-12-21-18(14-15-6-2-1-3-7-15)20-17-9-5-4-8-16(17)10-11-19(20)23/h1-11,18,21-23H,12-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.193 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.26814	SlogP: 3.50657	Reactive groups: 0

Topological Properties
Globularity: 0.154896	Sterimol/B1: 3.03735	Sterimol/B2: 4.7017	Sterimol/B3: 5.24688
Sterimol/B4: 5.37644	Sterimol/L: 14.8105

Surface and Volume Properties
Accessible surface: 532.685	Positive charged surface: 338.864	Negative charged surface: 185.703	Volume: 310.125
Hydrophobic surface: 457.605	Hydrophilic surface: 75.08

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02305547
NCID-ZINC01669467