MMsINC Database Search


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MMsINC code: MMs01815402

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1ccccc1-c1nc(N(CCC)CCC)c2c(n1)cccc2

InChI:

InChI=1/C20H23N3O/c1-3-13-23(14-4-2)20-15-9-5-7-11-17(15)21-19(22-20)16-10-6-8-12-18(16)24/h5-12,24H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.453 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.75476	SlogP: 4.6288	Reactive groups: 0

Topological Properties
Globularity: 0.302468	Sterimol/B1: 2.35674	Sterimol/B2: 4.34047	Sterimol/B3: 8.07408
Sterimol/B4: 8.6584	Sterimol/L: 14.1802

Surface and Volume Properties
Accessible surface: 602.735	Positive charged surface: 385.029	Negative charged surface: 210.194	Volume: 331.25
Hydrophobic surface: 495.755	Hydrophilic surface: 106.98

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.