MMsINC Database Search


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MMsINC code: MMs00075215

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

Oc1ccccc1-c1nc(N2CCCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O/c24-18-12-6-4-10-16(18)19-21-17-11-5-3-9-15(17)20(22-19)23-13-7-1-2-8-14-23/h3-6,9-12,24H,1-2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.386 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.65272	SlogP: 4.3828	Reactive groups: 0

Topological Properties
Globularity: 0.0366476	Sterimol/B1: 3.06715	Sterimol/B2: 3.19135	Sterimol/B3: 3.42964
Sterimol/B4: 9.0728	Sterimol/L: 14.9452

Surface and Volume Properties
Accessible surface: 559.859	Positive charged surface: 357.971	Negative charged surface: 192.508	Volume: 316.5
Hydrophobic surface: 487.652	Hydrophilic surface: 72.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.