MMsINC Database Search


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MMsINC code: MMs02240486

Type: Neutral
Formula: C₁₇H₂₇N₂+

SMILES:

[NH2+]=C(N(CCCC)CCCC)\C=C\c1ccccc1

InChI:

InChI=1/C17H26N2/c1-3-5-14-19(15-6-4-2)17(18)13-12-16-10-8-7-9-11-16/h7-13,18H,3-6,14-15H2,1-2H3/p+1/b13-12+,18-17?

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0373 kcal/mol

Physical Properties
Molecular Weight: 259.417 g/mol	logS: -4.19561	SlogP: 2.7596	Reactive groups: 0

Topological Properties
Globularity: 0.0722327	Sterimol/B1: 2.57358	Sterimol/B2: 4.05971	Sterimol/B3: 4.49293
Sterimol/B4: 8.02217	Sterimol/L: 16.5771

Surface and Volume Properties
Accessible surface: 578.745	Positive charged surface: 412.801	Negative charged surface: 165.944	Volume: 306.25
Hydrophobic surface: 480.358	Hydrophilic surface: 98.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02240487
NCID-ZINC01583661