MMsINC Database Search


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MMsINC code: MMs02693453

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N(C)c1ccc(\N=C\c2ccc(N(C)C)cc2)cc1)C

InChI:

InChI=1/C18H21N3O/c1-14(22)21(4)18-11-7-16(8-12-18)19-13-15-5-9-17(10-6-15)20(2)3/h5-13H,1-4H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5464 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.34049	SlogP: 3.4859	Reactive groups: 0

Topological Properties
Globularity: 0.0175183	Sterimol/B1: 2.26233	Sterimol/B2: 2.87307	Sterimol/B3: 3.501
Sterimol/B4: 4.64093	Sterimol/L: 19.3049

Surface and Volume Properties
Accessible surface: 588.078	Positive charged surface: 425.839	Negative charged surface: 162.238	Volume: 310.75
Hydrophobic surface: 536.988	Hydrophilic surface: 51.09

Pharmacophoric Properties
Hydrogen bond donors: 0	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.