MMsINC Database Search


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MMsINC code: MMs00425923

Type: Ionized
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C1Nc2c(C=C1C[NH2+]Cc1cccnc1)cc(cc2)CC

InChI:

InChI=1/C18H19N3O/c1-2-13-5-6-17-15(8-13)9-16(18(22)21-17)12-20-11-14-4-3-7-19-10-14/h3-10,20H,2,11-12H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8709 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -3.46623	SlogP: 2.00947	Reactive groups: 0

Topological Properties
Globularity: 0.0572834	Sterimol/B1: 2.36113	Sterimol/B2: 2.84551	Sterimol/B3: 5.30352
Sterimol/B4: 5.58272	Sterimol/L: 17.8937

Surface and Volume Properties
Accessible surface: 561.944	Positive charged surface: 400.223	Negative charged surface: 161.721	Volume: 302.125
Hydrophobic surface: 440.96	Hydrophilic surface: 120.984

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

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Parent related molecule:

MMs00425922
ASINEX-ZINC04993346