MMsINC Database Search


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MMsINC code: MMs03309810

Type: Ionized
Formula: C₁₉H₂₁N₄+

SMILES:

[NH+]1(CCN(CC1)c1cc(nc2c1cccc2)-c1ncccc1)C

InChI:

InChI=1/C19H20N4/c1-22-10-12-23(13-11-22)19-14-18(17-8-4-5-9-20-17)21-16-7-3-2-6-15(16)19/h2-9,14H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.957 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -3.02901	SlogP: 1.6315	Reactive groups: 0

Topological Properties
Globularity: 0.0502663	Sterimol/B1: 3.09916	Sterimol/B2: 3.68785	Sterimol/B3: 3.86722
Sterimol/B4: 8.51614	Sterimol/L: 15.8985

Surface and Volume Properties
Accessible surface: 562.8	Positive charged surface: 422.411	Negative charged surface: 136.512	Volume: 314.625
Hydrophobic surface: 472.229	Hydrophilic surface: 90.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03309809
PUBCHEM-ZINC05569895