MMsINC Database Search


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MMsINC code: MMs00277856

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(CCCC)c1ccc(cc1)-c1c2CCCCc2nc(N)c1C#N

InChI:

InChI=1/C20H23N3O/c1-2-3-12-24-15-10-8-14(9-11-15)19-16-6-4-5-7-18(16)23-20(22)17(19)13-21/h8-11H,2-7,12H2,1H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1955 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.11958	SlogP: 4.26012	Reactive groups: 0

Topological Properties
Globularity: 0.0426587	Sterimol/B1: 2.87362	Sterimol/B2: 4.20662	Sterimol/B3: 4.7591
Sterimol/B4: 6.69496	Sterimol/L: 17.625

Surface and Volume Properties
Accessible surface: 608.117	Positive charged surface: 429.772	Negative charged surface: 176.477	Volume: 327.875
Hydrophobic surface: 443.739	Hydrophilic surface: 164.378

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.