MMsINC Database Search


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MMsINC code: MMs02448751

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(NC1c2c(C1)cc(cc2C)C)c1ccccc1

InChI:

InChI=1/C17H17NO/c1-11-8-12(2)16-14(9-11)10-15(16)18-17(19)13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4207 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.43062	SlogP: 3.42611	Reactive groups: 0

Topological Properties
Globularity: 0.103749	Sterimol/B1: 2.75797	Sterimol/B2: 3.76241	Sterimol/B3: 4.94356
Sterimol/B4: 4.99073	Sterimol/L: 15.8513

Surface and Volume Properties
Accessible surface: 513.228	Positive charged surface: 260.114	Negative charged surface: 201.523	Volume: 263
Hydrophobic surface: 477.451	Hydrophilic surface: 35.777

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.