MMsINC Database Search


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MMsINC code: MMs02302004

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[NH2+](C(Cc1ccc(cc1)C)c1ccccc1)CC

InChI:

InChI=1/C17H21N/c1-3-18-17(16-7-5-4-6-8-16)13-15-11-9-14(2)10-12-15/h4-12,17-18H,3,13H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2594 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.73149	SlogP: 2.95759	Reactive groups: 0

Topological Properties
Globularity: 0.134998	Sterimol/B1: 2.28032	Sterimol/B2: 3.49611	Sterimol/B3: 4.06272
Sterimol/B4: 7.33742	Sterimol/L: 15.3794

Surface and Volume Properties
Accessible surface: 519.676	Positive charged surface: 337.176	Negative charged surface: 182.5	Volume: 275.875
Hydrophobic surface: 487.365	Hydrophilic surface: 32.311

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

MMs02302005
NCID-ZINC01665861