MMsINC Database Search


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MMsINC code: MMs00383534

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O=C1N(C(Cc2ccccc2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C21H17NO2/c1-14(13-15-7-3-2-4-8-15)22-20(23)17-11-5-9-16-10-6-12-18(19(16)17)21(22)24/h2-12,14H,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8124 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.96919	SlogP: 4.06697	Reactive groups: 0

Topological Properties
Globularity: 0.246698	Sterimol/B1: 2.06466	Sterimol/B2: 2.86377	Sterimol/B3: 5.36364
Sterimol/B4: 8.30744	Sterimol/L: 13.0714

Surface and Volume Properties
Accessible surface: 527.079	Positive charged surface: 282.841	Negative charged surface: 234.858	Volume: 308.25
Hydrophobic surface: 470.879	Hydrophilic surface: 56.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.