MMsINC Database Search


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MMsINC code: MMs03831426

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(/CCCC)\c1ccccc1

InChI:

InChI=1/C18H21N3O/c1-2-3-14-17(15-10-6-4-7-11-15)20-21-18(22)19-16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H2,19,21,22)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2416 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.9737	SlogP: 4.4026	Reactive groups: 0

Topological Properties
Globularity: 0.0657606	Sterimol/B1: 2.14882	Sterimol/B2: 2.34695	Sterimol/B3: 4.53343
Sterimol/B4: 10.0945	Sterimol/L: 15.3554

Surface and Volume Properties
Accessible surface: 598.978	Positive charged surface: 362.629	Negative charged surface: 236.349	Volume: 306.25
Hydrophobic surface: 509.191	Hydrophilic surface: 89.787

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.