MMsINC Database Search


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MMsINC code: MMs02998975

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(Nc1cccc(C)c1C)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-15-7-6-10-18(16(15)2)22-20(24)12-11-19(23)21-14-13-17-8-4-3-5-9-17/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7423 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.98714	SlogP: 3.38101	Reactive groups: 0

Topological Properties
Globularity: 0.0205278	Sterimol/B1: 3.23771	Sterimol/B2: 3.37803	Sterimol/B3: 3.81218
Sterimol/B4: 5.55489	Sterimol/L: 21.8053

Surface and Volume Properties
Accessible surface: 636.738	Positive charged surface: 407.982	Negative charged surface: 228.756	Volume: 335.5
Hydrophobic surface: 555.857	Hydrophilic surface: 80.881

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

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.