MMsINC Database Search


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MMsINC code: MMs00228587

Type: Neutral
Formula: C₂₃H₁₇NO

SMILES:

O=C1Nc2c(ccc3c2cccc3)C(C1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H17NO/c25-22-14-21(18-10-9-15-5-1-2-7-17(15)13-18)20-12-11-16-6-3-4-8-19(16)23(20)24-22/h1-13,21H,14H2,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4178 kcal/mol

Physical Properties
Molecular Weight: 323.395 g/mol	logS: -7.05098	SlogP: 5.4671	Reactive groups: 0

Topological Properties
Globularity: 0.178225	Sterimol/B1: 2.69632	Sterimol/B2: 4.22253	Sterimol/B3: 5.89126
Sterimol/B4: 6.24649	Sterimol/L: 15.7496

Surface and Volume Properties
Accessible surface: 554.866	Positive charged surface: 282.6	Negative charged surface: 251.93	Volume: 318.5
Hydrophobic surface: 501.14	Hydrophilic surface: 53.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.