MMsINC Database Search


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MMsINC code: MMs01731211

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C21H18N2O3/c1-3-23-18-12-11-17(15-5-4-6-16(19(15)18)21(23)25)22-20(24)13-7-9-14(26-2)10-8-13/h4-12H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.253 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -5.82884	SlogP: 4.0808	Reactive groups: 0

Topological Properties
Globularity: 0.0224843	Sterimol/B1: 2.04352	Sterimol/B2: 2.67867	Sterimol/B3: 4.10477
Sterimol/B4: 7.47222	Sterimol/L: 18.6552

Surface and Volume Properties
Accessible surface: 592.331	Positive charged surface: 365.882	Negative charged surface: 215.348	Volume: 330
Hydrophobic surface: 487.899	Hydrophilic surface: 104.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.