MMsINC Database Search


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MMsINC code: MMs00924445

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C1N(C2CCCCC2)C(Nc2ccc(cc2)C)c2ncccc12

InChI:

InChI=1/C20H23N3O/c1-14-9-11-15(12-10-14)22-19-18-17(8-5-13-21-18)20(24)23(19)16-6-3-2-4-7-16/h5,8-13,16,19,22H,2-4,6-7H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8983 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.85879	SlogP: 4.38472	Reactive groups: 0

Topological Properties
Globularity: 0.144014	Sterimol/B1: 3.20582	Sterimol/B2: 4.26402	Sterimol/B3: 6.15189
Sterimol/B4: 7.54034	Sterimol/L: 14.4363

Surface and Volume Properties
Accessible surface: 581.294	Positive charged surface: 391.696	Negative charged surface: 189.598	Volume: 327.125
Hydrophobic surface: 528.931	Hydrophilic surface: 52.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.