MMsINC Database Search


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MMsINC code: MMs00376749

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O=C(Nc1cc2Cc3c(-c2cc1)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C21H17NO/c1-14-5-4-7-16(11-14)21(23)22-18-9-10-20-17(13-18)12-15-6-2-3-8-19(15)20/h2-11,13H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7288 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -6.72605	SlogP: 4.81849	Reactive groups: 0

Topological Properties
Globularity: 0.0143021	Sterimol/B1: 2.42665	Sterimol/B2: 2.52588	Sterimol/B3: 3.55054
Sterimol/B4: 6.35997	Sterimol/L: 18.2154

Surface and Volume Properties
Accessible surface: 569.072	Positive charged surface: 318.784	Negative charged surface: 239.273	Volume: 304.625
Hydrophobic surface: 531.737	Hydrophilic surface: 37.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.