MMsINC Database Search


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MMsINC code: MMs01989232

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[NH2+](Cc1ccncc1)CCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H19N3/c1-13-15(16-4-2-3-5-17(16)20-13)8-11-19-12-14-6-9-18-10-7-14/h2-7,9-10,19-20H,8,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5947 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -2.27551	SlogP: 2.44379	Reactive groups: 0

Topological Properties
Globularity: 0.0330576	Sterimol/B1: 2.11829	Sterimol/B2: 2.82753	Sterimol/B3: 3.35987
Sterimol/B4: 8.47881	Sterimol/L: 16.273

Surface and Volume Properties
Accessible surface: 545.06	Positive charged surface: 384.068	Negative charged surface: 156.676	Volume: 284.375
Hydrophobic surface: 469.067	Hydrophilic surface: 75.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01989233
IFLAB-ZINC02455609