MMsINC Database Search


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MMsINC code: MMs01776199

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

Oc1ccccc1CNc1nc2c(n1CCCCCC)cccc2

InChI:

InChI=1/C20H25N3O/c1-2-3-4-9-14-23-18-12-7-6-11-17(18)22-20(23)21-15-16-10-5-8-13-19(16)24/h5-8,10-13,24H,2-4,9,14-15H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5012 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -5.57738	SlogP: 5.4671	Reactive groups: 0

Topological Properties
Globularity: 0.0985598	Sterimol/B1: 2.30145	Sterimol/B2: 3.44243	Sterimol/B3: 4.18478
Sterimol/B4: 12.3038	Sterimol/L: 14.4339

Surface and Volume Properties
Accessible surface: 643.128	Positive charged surface: 431.703	Negative charged surface: 211.425	Volume: 341
Hydrophobic surface: 541.721	Hydrophilic surface: 101.407

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.