MMsINC Database Search


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MMsINC code: MMs00873906

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1cc2ncn(c2cc1)CCCC

InChI:

InChI=1/C21H27N3O3/c1-5-6-9-24-14-23-17-12-16(7-8-18(17)24)22-13-15-10-19(25-2)21(27-4)20(11-15)26-3/h7-8,10-12,14,22H,5-6,9,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.484 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.45829	SlogP: 5.0071	Reactive groups: 0

Topological Properties
Globularity: 0.0511443	Sterimol/B1: 2.3991	Sterimol/B2: 4.037	Sterimol/B3: 5.69756
Sterimol/B4: 7.50317	Sterimol/L: 20.6534

Surface and Volume Properties
Accessible surface: 699.333	Positive charged surface: 560.521	Negative charged surface: 138.811	Volume: 373
Hydrophobic surface: 609.254	Hydrophilic surface: 90.079

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.