MMsINC Database Search


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MMsINC code: MMs01112694

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N\N=C(/CC(C)(C)c1ccccc1)\C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.178 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.56	SlogP: 3.5552	Reactive groups: 0

Topological Properties
Globularity: 0.062675	Sterimol/B1: 2.24117	Sterimol/B2: 3.86791	Sterimol/B3: 3.88399
Sterimol/B4: 6.14908	Sterimol/L: 18.4917

Surface and Volume Properties
Accessible surface: 555.758	Positive charged surface: 345.844	Negative charged surface: 209.914	Volume: 303.25
Hydrophobic surface: 460.127	Hydrophilic surface: 95.631

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