MMsINC Database Search


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MMsINC code: MMs03280317

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

n1nn(c2c1cccc2)C(\C=C\c1ccc(cc1)C)CC

InChI:

InChI=1/C18H19N3/c1-3-16(13-12-15-10-8-14(2)9-11-15)21-18-7-5-4-6-17(18)19-20-21/h4-13,16H,3H2,1-2H3/b13-12+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.966 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -4.32729	SlogP: 4.49972	Reactive groups: 0

Topological Properties
Globularity: 0.108427	Sterimol/B1: 2.54062	Sterimol/B2: 3.57229	Sterimol/B3: 4.63023
Sterimol/B4: 7.71125	Sterimol/L: 15.8817

Surface and Volume Properties
Accessible surface: 552.212	Positive charged surface: 303.603	Negative charged surface: 248.61	Volume: 293.125
Hydrophobic surface: 477.236	Hydrophilic surface: 74.976

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

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.