MMsINC Database Search


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MMsINC code: MMs00892470

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1ccc(cc1-n1c2c(nc1)cc(cc2)C(=O)NCCCOCC)C

InChI:

InChI=1/C21H25N3O3/c1-4-27-11-5-10-22-21(25)16-7-8-18-17(13-16)23-14-24(18)19-12-15(2)6-9-20(19)26-3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3536 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.8645	SlogP: 3.49892	Reactive groups: 0

Topological Properties
Globularity: 0.0595996	Sterimol/B1: 2.24677	Sterimol/B2: 4.19591	Sterimol/B3: 5.7653
Sterimol/B4: 7.43616	Sterimol/L: 21.3985

Surface and Volume Properties
Accessible surface: 701.619	Positive charged surface: 505.147	Negative charged surface: 196.472	Volume: 366.375
Hydrophobic surface: 596.831	Hydrophilic surface: 104.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.