MMsINC Database Search


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MMsINC code: MMs03826946

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O/c1-2-4-21-18(3-1)8-10-19(22-21)9-5-17-6-11-20(12-7-17)23-13-15-24-16-14-23/h1-12H,13-16H2/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.662 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.59251	SlogP: 4.2418	Reactive groups: 0

Topological Properties
Globularity: 0.0099649	Sterimol/B1: 2.91294	Sterimol/B2: 3.07096	Sterimol/B3: 3.6004
Sterimol/B4: 4.98866	Sterimol/L: 19.4435

Surface and Volume Properties
Accessible surface: 597.026	Positive charged surface: 372.814	Negative charged surface: 218.676	Volume: 323.125
Hydrophobic surface: 551.647	Hydrophilic surface: 45.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.