MMsINC Database Search


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

MMsINC code: MMs03369668

Type: Neutral
Formula: C₁₈H₁₉ClN₄

SMILES:

Clc1ccc(cc1)C(n1nc(cc1C)C)Nc1nccc(c1)C

InChI:

InChI=1/C18H19ClN4/c1-12-8-9-20-17(10-12)21-18(15-4-6-16(19)7-5-15)23-14(3)11-13(2)22-23/h4-11,18H,1-3H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4867 kcal/mol

Physical Properties
Molecular Weight: 326.831 g/mol	logS: -3.84247	SlogP: 4.61126	Reactive groups: 0

Topological Properties
Globularity: 0.312711	Sterimol/B1: 3.35027	Sterimol/B2: 4.31537	Sterimol/B3: 5.79377
Sterimol/B4: 6.87581	Sterimol/L: 15.0297

Surface and Volume Properties
Accessible surface: 591.576	Positive charged surface: 324.299	Negative charged surface: 267.277	Volume: 322.5
Hydrophobic surface: 549.754	Hydrophilic surface: 41.822

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: no related molecules available.