MMsINC Database Search


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MMsINC code: MMs03911574

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C1c2c(n(c3c2cccc3)C)CCC1C[NH+](C)C

InChI:

InChI=1/C16H20N2O/c1-17(2)10-11-8-9-14-15(16(11)19)12-6-4-5-7-13(12)18(14)3/h4-7,11H,8-10H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3682 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.04224	SlogP: 1.42707	Reactive groups: 0

Topological Properties
Globularity: 0.0649701	Sterimol/B1: 2.52368	Sterimol/B2: 3.44659	Sterimol/B3: 3.47472
Sterimol/B4: 7.78208	Sterimol/L: 13.7311

Surface and Volume Properties
Accessible surface: 492.747	Positive charged surface: 386.448	Negative charged surface: 101.296	Volume: 271.625
Hydrophobic surface: 424.741	Hydrophilic surface: 68.006

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:

MMs03911573
RSCI-ZINC00164455