MMsINC Database Search


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MMsINC code: MMs02707979

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1cc(n(c1C)C1CCCC1)C

InChI:

InChI=1/C20H22N2O/c1-13-11-15(14(2)22(13)16-7-3-4-8-16)12-18-17-9-5-6-10-19(17)21-20(18)23/h5-6,9-12,16H,3-4,7-8H2,1-2H3,(H,21,23)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.918 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.91261	SlogP: 4.80824	Reactive groups: 0

Topological Properties
Globularity: 0.0618065	Sterimol/B1: 2.13528	Sterimol/B2: 2.2746	Sterimol/B3: 5.05616
Sterimol/B4: 6.84739	Sterimol/L: 16.4554

Surface and Volume Properties
Accessible surface: 549.224	Positive charged surface: 356.193	Negative charged surface: 193.031	Volume: 311.625
Hydrophobic surface: 480.942	Hydrophilic surface: 68.282

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.