MMsINC Database Search


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MMsINC code: MMs00129379

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C20H23N3O/c1-14-11-12-23-18(13-14)22-19(15-7-9-17(24)10-8-15)20(23)21-16-5-3-2-4-6-16/h7-13,16,21,24H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.569 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.55821	SlogP: 4.8879	Reactive groups: 0

Topological Properties
Globularity: 0.0666118	Sterimol/B1: 2.13573	Sterimol/B2: 2.74859	Sterimol/B3: 3.77421
Sterimol/B4: 10.5083	Sterimol/L: 14.4454

Surface and Volume Properties
Accessible surface: 574.145	Positive charged surface: 370.933	Negative charged surface: 203.212	Volume: 321
Hydrophobic surface: 505.281	Hydrophilic surface: 68.864

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.