MMsINC Database Search


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

MMsINC code: MMs03238560

Type: Neutral
Formula: C₂₁H₂₇N₃

SMILES:

n1c2c(ccc(N(C)C)c2)c(c2c1cc(N(C)C)cc2)C(CC)C

InChI:

InChI=1/C21H27N3/c1-7-14(2)21-17-10-8-15(23(3)4)12-19(17)22-20-13-16(24(5)6)9-11-18(20)21/h8-14H,7H2,1-6H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.42 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -5.6945	SlogP: 5.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0429091	Sterimol/B1: 1.969	Sterimol/B2: 2.43135	Sterimol/B3: 4.80105
Sterimol/B4: 10.2244	Sterimol/L: 16.5026

Surface and Volume Properties
Accessible surface: 599.159	Positive charged surface: 469.31	Negative charged surface: 122.086	Volume: 345.5
Hydrophobic surface: 532.019	Hydrophilic surface: 67.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.