MMsINC Database Search


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MMsINC code: MMs01205121

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1)Cn1c(C(=O)N2CCN(CC2)C(=O)C)c(cc1C)C

InChI:

InChI=1/C21H27N3O3/c1-15-12-16(2)24(14-18-6-5-7-19(13-18)27-4)20(15)21(26)23-10-8-22(9-11-23)17(3)25/h5-7,12-13H,8-11,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.602 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -2.43009	SlogP: 2.73254	Reactive groups: 0

Topological Properties
Globularity: 0.124708	Sterimol/B1: 2.11044	Sterimol/B2: 3.0758	Sterimol/B3: 6.91232
Sterimol/B4: 7.22882	Sterimol/L: 18.3637

Surface and Volume Properties
Accessible surface: 627.719	Positive charged surface: 436.492	Negative charged surface: 191.226	Volume: 370.375
Hydrophobic surface: 550.647	Hydrophilic surface: 77.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.