MMsINC Database Search


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MMsINC code: MMs03287931

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

OC1(N=C(c2c(-n3c1ccc3)cccc2)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C21H18N2O3/c1-2-26-20(24)21(25)18-13-8-14-23(18)17-12-7-6-11-16(17)19(22-21)15-9-4-3-5-10-15/h3-14,25H,2H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.639 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.57767	SlogP: 3.348	Reactive groups: 0

Topological Properties
Globularity: 0.389117	Sterimol/B1: 2.43142	Sterimol/B2: 3.33053	Sterimol/B3: 6.05801
Sterimol/B4: 8.42304	Sterimol/L: 12.4585

Surface and Volume Properties
Accessible surface: 540.819	Positive charged surface: 317.608	Negative charged surface: 223.211	Volume: 326.625
Hydrophobic surface: 433.549	Hydrophilic surface: 107.27

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.