MMsINC Database Search


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MMsINC code: MMs02219954

Type: Ionized
Formula: C₁₅H₁₉N₄+

SMILES:

[NH+]1(CC2=C(N=CN(C)C2=N)CC1)Cc1ccccc1

InChI:

InChI=1/C15H18N4/c1-18-11-17-14-7-8-19(10-13(14)15(18)16)9-12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3/p+1/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3099 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -2.6382	SlogP: 0.94667	Reactive groups: 0

Topological Properties
Globularity: 0.0770751	Sterimol/B1: 3.14679	Sterimol/B2: 3.40241	Sterimol/B3: 4.198
Sterimol/B4: 5.14612	Sterimol/L: 15.8678

Surface and Volume Properties
Accessible surface: 498.668	Positive charged surface: 371.181	Negative charged surface: 127.487	Volume: 264.125
Hydrophobic surface: 398.288	Hydrophilic surface: 100.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02219951
NCID-ZINC01556528