MMsINC Database Search


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MMsINC code: MMs01157788

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)C(NCC)CC)c1cc(ccc1)C

InChI:

InChI=1/C20H23N3O/c1-4-17(21-5-2)19-22-18-12-7-6-11-16(18)20(24)23(19)15-10-8-9-14(3)13-15/h6-13,17,21H,4-5H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2403 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.00637	SlogP: 4.07352	Reactive groups: 0

Topological Properties
Globularity: 0.247889	Sterimol/B1: 2.51132	Sterimol/B2: 4.28202	Sterimol/B3: 6.87244
Sterimol/B4: 7.50508	Sterimol/L: 14.2684

Surface and Volume Properties
Accessible surface: 583.034	Positive charged surface: 370.656	Negative charged surface: 212.378	Volume: 333
Hydrophobic surface: 499.948	Hydrophilic surface: 83.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01157789
COMGENEX-ZINC04753373