MMsINC Database Search


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MMsINC code: MMs02252136

Type: Neutral
Formula: C₁₉H₂₀N₃+

SMILES:

[NH2+]=C(Nc1ccccc1)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C19H19N3/c20-19(21-14-6-2-1-3-7-14)13-10-11-18-16(12-13)15-8-4-5-9-17(15)22-18/h1-3,6-7,10-12,22H,4-5,8-9H2,(H2,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5009 kcal/mol

Physical Properties
Molecular Weight: 290.39 g/mol	logS: -4.90995	SlogP: 2.66444	Reactive groups: 0

Topological Properties
Globularity: 0.0427244	Sterimol/B1: 3.0674	Sterimol/B2: 4.05232	Sterimol/B3: 4.64997
Sterimol/B4: 4.94763	Sterimol/L: 17.5802

Surface and Volume Properties
Accessible surface: 561.833	Positive charged surface: 387.883	Negative charged surface: 168.952	Volume: 299.875
Hydrophobic surface: 468.264	Hydrophilic surface: 93.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs02252137
NCID-ZINC01598649