MMsINC Database Search


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MMsINC code: MMs02465505

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1c2c(C(=O)c3cc(O)ccc13)c(NCCN(C)C)ccc2

InChI:

InChI=1/C17H18N2O3/c1-19(2)9-8-18-13-4-3-5-15-16(13)17(21)12-10-11(20)6-7-14(12)22-15/h3-7,10,18,20H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2348 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.33904	SlogP: 2.7024	Reactive groups: 0

Topological Properties
Globularity: 0.0244263	Sterimol/B1: 2.30938	Sterimol/B2: 3.98427	Sterimol/B3: 5.13266
Sterimol/B4: 5.96856	Sterimol/L: 16.5185

Surface and Volume Properties
Accessible surface: 547.969	Positive charged surface: 394.167	Negative charged surface: 153.803	Volume: 287.875
Hydrophobic surface: 457.253	Hydrophilic surface: 90.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02465506
NCID-ZINC05486757