MMsINC Database Search


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MMsINC code: MMs02346068

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C(C(CC)c1c2N(CCc2ccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C20H21NO2/c1-3-17(20(23)16-8-5-4-6-9-16)18-11-7-10-15-12-13-21(14(2)22)19(15)18/h4-11,17H,3,12-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.121 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.52348	SlogP: 3.97207	Reactive groups: 0

Topological Properties
Globularity: 0.147741	Sterimol/B1: 2.43939	Sterimol/B2: 2.57246	Sterimol/B3: 5.23082
Sterimol/B4: 8.52726	Sterimol/L: 14.0013

Surface and Volume Properties
Accessible surface: 516.288	Positive charged surface: 333.923	Negative charged surface: 182.365	Volume: 306.125
Hydrophobic surface: 467.354	Hydrophilic surface: 48.934

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.