MMsINC Database Search


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MMsINC code: MMs02267327

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(C(=O)C2C1CC(c1c2[nH]c2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-12-11-15-18(19-17(12)14-9-5-6-10-16(14)22-19)21(25)23(20(15)24)13-7-3-2-4-8-13/h2-10,12,15,18,22H,11H2,1H3/t12-,15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0749 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.82122	SlogP: 3.9483	Reactive groups: 0

Topological Properties
Globularity: 0.156317	Sterimol/B1: 2.52923	Sterimol/B2: 3.11506	Sterimol/B3: 5.04797
Sterimol/B4: 7.68192	Sterimol/L: 14.4744

Surface and Volume Properties
Accessible surface: 544.301	Positive charged surface: 309.545	Negative charged surface: 229.816	Volume: 312.75
Hydrophobic surface: 456.923	Hydrophilic surface: 87.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.