MMsINC Database Search


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MMsINC code: MMs01872118

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(O)=O

InChI:

InChI=1/C16H18N2O3/c19-15-13-3-1-2-4-14(13)17-10-18(15)9-11-5-7-12(8-6-11)16(20)21/h1-4,10-12H,5-9H2,(H,20,21)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.257 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.76631	SlogP: 2.6932	Reactive groups: 0

Topological Properties
Globularity: 0.0884026	Sterimol/B1: 3.04215	Sterimol/B2: 3.36763	Sterimol/B3: 4.3765
Sterimol/B4: 4.69383	Sterimol/L: 14.5794

Surface and Volume Properties
Accessible surface: 495.192	Positive charged surface: 323.04	Negative charged surface: 172.152	Volume: 269.125
Hydrophobic surface: 358.173	Hydrophilic surface: 137.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01872119
IBS-ZINC03883083