MMsINC Database Search


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MMsINC code: MMs00915699

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C20H20N2O3/c1-3-13-8-10-14(11-9-13)21-18(23)12-16-15-6-4-5-7-17(15)22(2)19(16)20(24)25/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1026 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.71171	SlogP: 3.97924	Reactive groups: 0

Topological Properties
Globularity: 0.0893192	Sterimol/B1: 3.14906	Sterimol/B2: 4.73776	Sterimol/B3: 4.98111
Sterimol/B4: 6.45659	Sterimol/L: 16.7048

Surface and Volume Properties
Accessible surface: 600.751	Positive charged surface: 385.145	Negative charged surface: 211.815	Volume: 328
Hydrophobic surface: 465.037	Hydrophilic surface: 135.714

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00915700
CHEMDIV-ZINC03660312