MMsINC Database Search


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MMsINC code: MMs00700169

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C1NCCN(Cc2cc(ccc2)C)C1CC(O)=O

InChI:

InChI=1/C14H18N2O3/c1-10-3-2-4-11(7-10)9-16-6-5-15-14(19)12(16)8-13(17)18/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,19)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5634 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.92942	SlogP: 1.03652	Reactive groups: 0

Topological Properties
Globularity: 0.165153	Sterimol/B1: 3.02101	Sterimol/B2: 3.79797	Sterimol/B3: 4.2803
Sterimol/B4: 6.0354	Sterimol/L: 12.4516

Surface and Volume Properties
Accessible surface: 467.055	Positive charged surface: 315.204	Negative charged surface: 151.851	Volume: 253.125
Hydrophobic surface: 328.305	Hydrophilic surface: 138.75

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.