MMsINC Database Search


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MMsINC code: MMs02649939

Type: Ionized
Formula: C₁₇H₃₁N₃+2

SMILES:

[NH+](CCN(C)C)(C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H29N3/c1-18(2)13-14-19(3)17-9-11-20(12-10-17)15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9653 kcal/mol

Physical Properties
Molecular Weight: 277.456 g/mol	logS: -1.55571	SlogP: -0.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0777055	Sterimol/B1: 2.63816	Sterimol/B2: 3.82856	Sterimol/B3: 5.05557
Sterimol/B4: 5.82643	Sterimol/L: 16.0364

Surface and Volume Properties
Accessible surface: 579.575	Positive charged surface: 490.736	Negative charged surface: 88.8391	Volume: 321.25
Hydrophobic surface: 532.143	Hydrophilic surface: 47.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02649938
PUBCHEM-ZINC00280209