MMsINC Database Search


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MMsINC code: MMs02303166

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

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

InChI:

InChI=1/C18H23NO2/c1-14(13-20)19-18(12-15-6-4-3-5-7-15)16-8-10-17(21-2)11-9-16/h3-11,14,18-20H,12-13H2,1-2H3/p+1/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7656 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -3.10541	SlogP: 2.01867	Reactive groups: 0

Topological Properties
Globularity: 0.159579	Sterimol/B1: 2.42659	Sterimol/B2: 3.31834	Sterimol/B3: 5.38375
Sterimol/B4: 6.40273	Sterimol/L: 16.5218

Surface and Volume Properties
Accessible surface: 554.404	Positive charged surface: 401.879	Negative charged surface: 152.525	Volume: 309.75
Hydrophobic surface: 485.142	Hydrophilic surface: 69.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02303165
NCID-ZINC01667041