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MMsINC code: MMs01696978

Type: Tautomer
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1)C1CCCN(C1)CC

InChI:

InChI=1/C21H27N3O3/c1-2-23-11-6-7-16(14-23)27-21(26)15-9-10-17-18(13-15)22-19-8-4-3-5-12-24(19)20(17)25/h9-10,13,16H,2-8,11-12,14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0853 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -3.88074	SlogP: 3.3875	Reactive groups: 0

Topological Properties
Globularity: 0.0400539	Sterimol/B1: 2.24566	Sterimol/B2: 3.81759	Sterimol/B3: 4.62472
Sterimol/B4: 5.21046	Sterimol/L: 20.2219

Surface and Volume Properties
Accessible surface: 650.193	Positive charged surface: 477.686	Negative charged surface: 172.507	Volume: 359.625
Hydrophobic surface: 548.303	Hydrophilic surface: 101.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01696977
ENAMINE-ZINC06787048