MMsINC Database Search


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MMsINC code: MMs01330417

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C1CC(Cc2nc3c(cccc3)c(c12)C)(C)C

InChI:

InChI=1/C16H17NO/c1-10-11-6-4-5-7-12(11)17-13-8-16(2,3)9-14(18)15(10)13/h4-7H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7861 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.20317	SlogP: 3.69829	Reactive groups: 0

Topological Properties
Globularity: 0.0749262	Sterimol/B1: 1.969	Sterimol/B2: 3.20959	Sterimol/B3: 3.58503
Sterimol/B4: 7.26594	Sterimol/L: 13.4881

Surface and Volume Properties
Accessible surface: 442.503	Positive charged surface: 268.758	Negative charged surface: 168.46	Volume: 243.125
Hydrophobic surface: 366.741	Hydrophilic surface: 75.762

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