MMsINC Database Search


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MMsINC code: MMs02626133

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NCCc1c2c(ccc1)cccc2)C1CCC1

InChI:

InChI=1/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3741 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.29444	SlogP: 3.29857	Reactive groups: 0

Topological Properties
Globularity: 0.0546841	Sterimol/B1: 2.49042	Sterimol/B2: 3.16777	Sterimol/B3: 3.43277
Sterimol/B4: 7.21745	Sterimol/L: 14.9641

Surface and Volume Properties
Accessible surface: 517.226	Positive charged surface: 192.864	Negative charged surface: 146.36	Volume: 267.125
Hydrophobic surface: 477.438	Hydrophilic surface: 39.788

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.