MMsINC Database Search


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MMsINC code: MMs01883878

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1c2c(ccc(C(=O)NCCCC)c2NCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O4/c1-2-3-10-23-21(27)16-9-8-15-17(18(16)22-11-12-24)20(26)14-7-5-4-6-13(14)19(15)25/h4-9,22,24H,2-3,10-12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.212 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.66925	SlogP: 2.3961	Reactive groups: 0

Topological Properties
Globularity: 0.0163057	Sterimol/B1: 2.74505	Sterimol/B2: 2.93975	Sterimol/B3: 4.21239
Sterimol/B4: 7.66441	Sterimol/L: 19.6558

Surface and Volume Properties
Accessible surface: 628.46	Positive charged surface: 438.964	Negative charged surface: 189.496	Volume: 350.625
Hydrophobic surface: 463.113	Hydrophilic surface: 165.347

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.