MMsINC Database Search


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MMsINC code: MMs02698760

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(Nc1ccccc1C)N\N=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H21N3O/c1-13(2)16-10-8-15(9-11-16)12-19-21-18(22)20-17-7-5-4-6-14(17)3/h4-13H,1-3H3,(H2,20,21,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3121 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -5.10016	SlogP: 4.27402	Reactive groups: 0

Topological Properties
Globularity: 0.0332915	Sterimol/B1: 2.37968	Sterimol/B2: 2.61553	Sterimol/B3: 4.60368
Sterimol/B4: 7.12866	Sterimol/L: 17.0244

Surface and Volume Properties
Accessible surface: 584.597	Positive charged surface: 364.95	Negative charged surface: 219.648	Volume: 307
Hydrophobic surface: 454.186	Hydrophilic surface: 130.411

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.