MMsINC Database Search


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MMsINC code: MMs00465880

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NC1CCCc2c1cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H19NO/c23-21(19-13-5-9-15-7-1-3-11-17(15)19)22-20-14-6-10-16-8-2-4-12-18(16)20/h1-5,7-9,11-13,20H,6,10,14H2,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6698 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.07765	SlogP: 4.74267	Reactive groups: 0

Topological Properties
Globularity: 0.115374	Sterimol/B1: 2.84431	Sterimol/B2: 3.60557	Sterimol/B3: 4.90707
Sterimol/B4: 5.49396	Sterimol/L: 15.0433

Surface and Volume Properties
Accessible surface: 545.042	Positive charged surface: 310.771	Negative charged surface: 223.2	Volume: 305.5
Hydrophobic surface: 524.779	Hydrophilic surface: 20.263

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.