MMsINC Database Search


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MMsINC code: MMs02465493

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

Oc1c2c(c3NC4C(Nc3c1)CCCC4)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H18N2O3/c23-15-9-14-18(22-13-8-4-3-7-12(13)21-14)17-16(15)19(24)10-5-1-2-6-11(10)20(17)25/h1-2,5-6,9,12-13,21-23H,3-4,7-8H2/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.666 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.22073	SlogP: 3.3162	Reactive groups: 0

Topological Properties
Globularity: 0.0579208	Sterimol/B1: 3.53461	Sterimol/B2: 3.59553	Sterimol/B3: 3.84832
Sterimol/B4: 6.99422	Sterimol/L: 15.0388

Surface and Volume Properties
Accessible surface: 536.584	Positive charged surface: 363.295	Negative charged surface: 173.289	Volume: 306.5
Hydrophobic surface: 410.355	Hydrophilic surface: 126.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.