MMsINC Database Search


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MMsINC code: MMs01737689

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)C1N(C(=O)c2ccccc2)C(c2[nH]c3c(c2C1)cccc3)C)C

InChI:

InChI=1/C21H20N2O3/c1-13-19-16(15-10-6-7-11-17(15)22-19)12-18(21(25)26-2)23(13)20(24)14-8-4-3-5-9-14/h3-11,13,18,22H,12H2,1-2H3/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.943 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.55499	SlogP: 3.56447	Reactive groups: 0

Topological Properties
Globularity: 0.116798	Sterimol/B1: 1.969	Sterimol/B2: 5.56686	Sterimol/B3: 5.59232
Sterimol/B4: 7.30175	Sterimol/L: 15.1865

Surface and Volume Properties
Accessible surface: 591.032	Positive charged surface: 368.554	Negative charged surface: 216.79	Volume: 333.625
Hydrophobic surface: 510.74	Hydrophilic surface: 80.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.