MMsINC Database Search


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MMsINC code: MMs01713021

Type: Neutral
Formula: C₁₈H₃₀N+

SMILES:

[NH2+](Cc1ccccc1)C1CCC(CC1)C(CC)(C)C

InChI:

InChI=1/C18H29N/c1-4-18(2,3)16-10-12-17(13-11-16)19-14-15-8-6-5-7-9-15/h5-9,16-17,19H,4,10-14H2,1-3H3/p+1/t16-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5001 kcal/mol

Physical Properties
Molecular Weight: 260.445 g/mol	logS: -5.14823	SlogP: 4.0114	Reactive groups: 0

Topological Properties
Globularity: 0.0585961	Sterimol/B1: 2.53836	Sterimol/B2: 3.51991	Sterimol/B3: 3.73848
Sterimol/B4: 5.15147	Sterimol/L: 17.4845

Surface and Volume Properties
Accessible surface: 549.386	Positive charged surface: 401.404	Negative charged surface: 147.982	Volume: 309.375
Hydrophobic surface: 479.205	Hydrophilic surface: 70.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs01713022
ENAMINE-ZINC06934838