MMsINC Database Search


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

MMsINC code: MMs01223749

Type: Neutral
Formula: C₂₁H₂₅N₃

SMILES:

[nH]1c2c(cccc2)c(C(N2CCN(CC2)C)c2ccccc2)c1C

InChI:

InChI=1/C21H25N3/c1-16-20(18-10-6-7-11-19(18)22-16)21(17-8-4-3-5-9-17)24-14-12-23(2)13-15-24/h3-11,21-22H,12-15H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.681 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -3.67425	SlogP: 3.90862	Reactive groups: 0

Topological Properties
Globularity: 0.244664	Sterimol/B1: 2.28766	Sterimol/B2: 4.46544	Sterimol/B3: 6.57312
Sterimol/B4: 7.34652	Sterimol/L: 14.6341

Surface and Volume Properties
Accessible surface: 561.762	Positive charged surface: 398.811	Negative charged surface: 160.213	Volume: 337
Hydrophobic surface: 534.511	Hydrophilic surface: 27.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs01223750
ENAMINE-ZINC00090423