MMsINC Database Search


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

MMsINC code: MMs00495001

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1(c2c(cccc2)c(C#N)c1CNc1ccc(cc1)C)C

InChI:

InChI=1/C18H17N3/c1-13-7-9-14(10-8-13)20-12-18-16(11-19)15-5-3-4-6-17(15)21(18)2/h3-10,20H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3544 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.11092	SlogP: 4.5961	Reactive groups: 0

Topological Properties
Globularity: 0.0603657	Sterimol/B1: 3.54243	Sterimol/B2: 3.79304	Sterimol/B3: 4.37941
Sterimol/B4: 5.66869	Sterimol/L: 16.7359

Surface and Volume Properties
Accessible surface: 541.728	Positive charged surface: 312.392	Negative charged surface: 224.073	Volume: 286.875
Hydrophobic surface: 455.943	Hydrophilic surface: 85.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.