MMsINC Database Search


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MMsINC code: MMs00904476

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1c(OC)cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCC)cc1OC

InChI:

InChI=1/C21H25N3O4/c1-5-6-9-22-21(25)14-7-8-17-16(10-14)23-13-24(17)15-11-18(26-2)20(28-4)19(12-15)27-3/h7-8,10-13H,5-6,9H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.334 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -4.86392	SlogP: 3.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0463505	Sterimol/B1: 2.93458	Sterimol/B2: 4.19051	Sterimol/B3: 4.86478
Sterimol/B4: 6.74119	Sterimol/L: 20.4019

Surface and Volume Properties
Accessible surface: 694.294	Positive charged surface: 530.38	Negative charged surface: 163.914	Volume: 375.25
Hydrophobic surface: 577.852	Hydrophilic surface: 116.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.