MMsINC Database Search


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MMsINC code: MMs00260038

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C1NCCN(Cc2cc3c(cc2)cccc3)C1CC(O)=O

InChI:

InChI=1/C17H18N2O3/c20-16(21)10-15-17(22)18-7-8-19(15)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,15H,7-8,10-11H2,(H,18,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0751 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.33338	SlogP: 1.8813	Reactive groups: 0

Topological Properties
Globularity: 0.10768	Sterimol/B1: 2.95291	Sterimol/B2: 4.32705	Sterimol/B3: 4.73751
Sterimol/B4: 4.95741	Sterimol/L: 14.6548

Surface and Volume Properties
Accessible surface: 515.961	Positive charged surface: 322.638	Negative charged surface: 181.692	Volume: 283.125
Hydrophobic surface: 373.561	Hydrophilic surface: 142.4

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.