MMsINC Database Search


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MMsINC code: MMs02386025

Type: Neutral
Formula: C₁₉H₁₈N₃+

SMILES:

[n+]1(c2cc(N)c3c(c2nc2cc(ccc12)C)cccc3)CC

InChI:

InChI=1/C19H17N3/c1-3-22-17-9-8-12(2)10-16(17)21-19-14-7-5-4-6-13(14)15(20)11-18(19)22/h4-11,20H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.456 kcal/mol

Physical Properties
Molecular Weight: 288.374 g/mol	logS: -4.76907	SlogP: 4.00562	Reactive groups: 0

Topological Properties
Globularity: 0.0253581	Sterimol/B1: 2.03297	Sterimol/B2: 2.5603	Sterimol/B3: 3.47088
Sterimol/B4: 8.94999	Sterimol/L: 14.6407

Surface and Volume Properties
Accessible surface: 515.392	Positive charged surface: 319.995	Negative charged surface: 185.04	Volume: 291
Hydrophobic surface: 403.536	Hydrophilic surface: 111.856

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