MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02612130

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O=C(N(C1CCN(CC1)C(=O)C)c1cc2CCN(c2cc1)C(=O)C)C1CC1

InChI:

InChI=1/C21H27N3O3/c1-14(25)22-10-8-18(9-11-22)24(21(27)16-3-4-16)19-5-6-20-17(13-19)7-12-23(20)15(2)26/h5-6,13,16,18H,3-4,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.464 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -2.70349	SlogP: 2.34947	Reactive groups: 0

Topological Properties
Globularity: 0.158696	Sterimol/B1: 2.53048	Sterimol/B2: 3.43321	Sterimol/B3: 4.87412
Sterimol/B4: 11.2889	Sterimol/L: 14.6957

Surface and Volume Properties
Accessible surface: 641.289	Positive charged surface: 435.219	Negative charged surface: 206.069	Volume: 364.75
Hydrophobic surface: 502.509	Hydrophilic surface: 138.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.