MMsINC Database Search


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MMsINC code: MMs02075094

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C21H22N2O3/c1-26-18-6-2-14(3-7-18)4-8-19(24)22-17-12-15-5-9-20(25)23-11-10-16(13-17)21(15)23/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1822 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.6944	SlogP: 3.10171	Reactive groups: 0

Topological Properties
Globularity: 0.0295776	Sterimol/B1: 2.42472	Sterimol/B2: 4.55792	Sterimol/B3: 4.60792
Sterimol/B4: 4.78487	Sterimol/L: 21.1055

Surface and Volume Properties
Accessible surface: 631.299	Positive charged surface: 446.037	Negative charged surface: 185.262	Volume: 338.625
Hydrophobic surface: 536.469	Hydrophilic surface: 94.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.