MMsINC Database Search


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MMsINC code: MMs02303128

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(C)c1ccc(cc1)C([NH2+]C(C)C)Cc1ccccc1

InChI:

InChI=1/C18H23NO/c1-14(2)19-18(13-15-7-5-4-6-8-15)16-9-11-17(20-3)12-10-16/h4-12,14,18-19H,13H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.159 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.63516	SlogP: 3.04627	Reactive groups: 0

Topological Properties
Globularity: 0.129074	Sterimol/B1: 2.46505	Sterimol/B2: 3.86815	Sterimol/B3: 3.99422
Sterimol/B4: 7.11627	Sterimol/L: 16.5557

Surface and Volume Properties
Accessible surface: 551.322	Positive charged surface: 382.143	Negative charged surface: 169.179	Volume: 301
Hydrophobic surface: 500.51	Hydrophilic surface: 50.812

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

MMs02303127
NCID-ZINC01667017