MMsINC Database Search


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MMsINC code: MMs02663553

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O=C(NC(CC(C)C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO/c1-12(2)11-13(3)18-17(19)16-10-6-8-14-7-4-5-9-15(14)16/h4-10,12-13H,11H2,1-3H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9491 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -5.29552	SlogP: 4.0042	Reactive groups: 0

Topological Properties
Globularity: 0.135193	Sterimol/B1: 3.25579	Sterimol/B2: 3.65753	Sterimol/B3: 5.57513
Sterimol/B4: 5.87629	Sterimol/L: 14.5944

Surface and Volume Properties
Accessible surface: 517.176	Positive charged surface: 312.15	Negative charged surface: 194.654	Volume: 275.375
Hydrophobic surface: 436.274	Hydrophilic surface: 80.902

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.