MMsINC Database Search


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

MMsINC code: MMs02612349

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

[nH]1c2c(cc1C(C)(C)C)cc(NCc1ncccc1)cc2

InChI:

InChI=1/C18H21N3/c1-18(2,3)17-11-13-10-14(7-8-16(13)21-17)20-12-15-6-4-5-9-19-15/h4-11,20-21H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8096 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -3.05262	SlogP: 4.7389	Reactive groups: 0

Topological Properties
Globularity: 0.0439597	Sterimol/B1: 2.41861	Sterimol/B2: 2.54244	Sterimol/B3: 4.83203
Sterimol/B4: 5.82319	Sterimol/L: 18.0218

Surface and Volume Properties
Accessible surface: 557.84	Positive charged surface: 366.91	Negative charged surface: 185.369	Volume: 298.25
Hydrophobic surface: 461.224	Hydrophilic surface: 96.616

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