MMsINC Database Search


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MMsINC code: MMs00260041

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C1NCCN(Cc2c3c(ccc2)cccc3)C1CC(O)=O

InChI:

InChI=1/C17H18N2O3/c20-16(21)10-15-17(22)18-8-9-19(15)11-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,15H,8-11H2,(H,18,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2138 kcal/mol

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

Topological Properties
Globularity: 0.187065	Sterimol/B1: 3.15158	Sterimol/B2: 3.16341	Sterimol/B3: 4.32189
Sterimol/B4: 7.08237	Sterimol/L: 12.7565

Surface and Volume Properties
Accessible surface: 480.884	Positive charged surface: 302.792	Negative charged surface: 170.835	Volume: 281.25
Hydrophobic surface: 352.331	Hydrophilic surface: 128.553

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.