MMsINC Database Search


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MMsINC code: MMs02849049

Type: Ionized
Formula: C₁₇H₂₁N₃+2

SMILES:

[NH2+](Cc1ccc(cc1)C)CC[n+]1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3115 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -3.65857	SlogP: 2.06022	Reactive groups: 0

Topological Properties
Globularity: 0.0286307	Sterimol/B1: 2.37122	Sterimol/B2: 3.97288	Sterimol/B3: 4.35107
Sterimol/B4: 5.02025	Sterimol/L: 18.0041

Surface and Volume Properties
Accessible surface: 561.887	Positive charged surface: 399.091	Negative charged surface: 162.795	Volume: 289.875
Hydrophobic surface: 456.68	Hydrophilic surface: 105.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02849048
PUBCHEM-ZINC02010895