MMsINC Database Search


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

MMsINC code: MMs02310916

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C(Cc1nc2c(cc1)cccc2)C(C)C

InChI:

InChI=1/C14H15NO/c1-10(2)14(16)9-12-8-7-11-5-3-4-6-13(11)15-12/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7642 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.90362	SlogP: 3.00237	Reactive groups: 1

Topological Properties
Globularity: 0.0710983	Sterimol/B1: 2.24909	Sterimol/B2: 4.03853	Sterimol/B3: 4.81789
Sterimol/B4: 4.87454	Sterimol/L: 13.9977

Surface and Volume Properties
Accessible surface: 448.51	Positive charged surface: 279.023	Negative charged surface: 165.212	Volume: 223.125
Hydrophobic surface: 375.403	Hydrophilic surface: 73.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.