MMsINC Database Search


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MMsINC code: MMs02502828

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

OC(Cc1ccccc1)C(N(N=Nc1ccc(cc1)C)C)C

InChI:

InChI=1/C18H23N3O/c1-14-9-11-17(12-10-14)19-20-21(3)15(2)18(22)13-16-7-5-4-6-8-16/h4-12,15,18,22H,13H2,1-3H3/b20-19+/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3211 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.65465	SlogP: 3.91759	Reactive groups: 0

Topological Properties
Globularity: 0.112712	Sterimol/B1: 3.69402	Sterimol/B2: 3.80682	Sterimol/B3: 4.27278
Sterimol/B4: 7.4033	Sterimol/L: 16.1481

Surface and Volume Properties
Accessible surface: 582.098	Positive charged surface: 366.132	Negative charged surface: 215.966	Volume: 315.25
Hydrophobic surface: 546.884	Hydrophilic surface: 35.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.