MMsINC Database Search


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MMsINC code: MMs02303714

Type: Neutral
Formula: C₂₁H₃₀N+

SMILES:

[NH2+](C(c1ccccc1)c1ccccc1)CC(CCCC)CC

InChI:

InChI=1/C21H29N/c1-3-5-12-18(4-2)17-22-21(19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16,18,21-22H,3-5,12,17H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0288 kcal/mol

Physical Properties
Molecular Weight: 296.478 g/mol	logS: -5.66052	SlogP: 4.6513	Reactive groups: 0

Topological Properties
Globularity: 0.135174	Sterimol/B1: 3.39839	Sterimol/B2: 4.32862	Sterimol/B3: 5.29282
Sterimol/B4: 7.19722	Sterimol/L: 16.8242

Surface and Volume Properties
Accessible surface: 621.016	Positive charged surface: 418.312	Negative charged surface: 202.704	Volume: 348.375
Hydrophobic surface: 569.049	Hydrophilic surface: 51.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02303715
NCID-ZINC01667565