MMsINC Database Search


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MMsINC code: MMs00971549

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)N1CC(CC(C1)C)C)cccc2)C

InChI:

InChI=1/C21H25N3O2/c1-13-9-14(2)12-24(11-13)21(26)18-10-16-19(22(18)3)15-7-5-6-8-17(15)23(4)20(16)25/h5-8,10,13-14H,9,11-12H2,1-4H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.443 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.68654	SlogP: 3.7594	Reactive groups: 0

Topological Properties
Globularity: 0.0610954	Sterimol/B1: 2.37136	Sterimol/B2: 2.52661	Sterimol/B3: 4.60574
Sterimol/B4: 7.47744	Sterimol/L: 15.9139

Surface and Volume Properties
Accessible surface: 590.228	Positive charged surface: 411.944	Negative charged surface: 178.284	Volume: 347.375
Hydrophobic surface: 477.496	Hydrophilic surface: 112.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.