MMsINC Database Search


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MMsINC code: MMs02054968

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1cc(N2CC(NC(=O)c3cc4c(cc3)cccc4)CC2=O)ccc1

InChI:

InChI=1/C22H20N2O3/c1-27-20-8-4-7-19(13-20)24-14-18(12-21(24)25)23-22(26)17-10-9-15-5-2-3-6-16(15)11-17/h2-11,13,18H,12,14H2,1H3,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3572 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.38047	SlogP: 3.3837	Reactive groups: 0

Topological Properties
Globularity: 0.0519425	Sterimol/B1: 2.68733	Sterimol/B2: 2.90484	Sterimol/B3: 5.49755
Sterimol/B4: 7.44049	Sterimol/L: 19.5118

Surface and Volume Properties
Accessible surface: 631.717	Positive charged surface: 379.951	Negative charged surface: 241.875	Volume: 347.375
Hydrophobic surface: 552.553	Hydrophilic surface: 79.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.