MMsINC Database Search


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MMsINC code: MMs00681484

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(N1CCc2c(C1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO/c22-20(18-10-9-15-5-1-3-7-17(15)13-18)21-12-11-16-6-2-4-8-19(16)14-21/h1-10,13H,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2657 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.25467	SlogP: 4.30467	Reactive groups: 0

Topological Properties
Globularity: 0.10715	Sterimol/B1: 3.48395	Sterimol/B2: 3.83869	Sterimol/B3: 4.21088
Sterimol/B4: 6.23874	Sterimol/L: 14.5554

Surface and Volume Properties
Accessible surface: 530.516	Positive charged surface: 297.604	Negative charged surface: 223.199	Volume: 290.375
Hydrophobic surface: 496.871	Hydrophilic surface: 33.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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.