MMsINC Database Search


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MMsINC code: MMs01409251

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C(C([NH+](C)C)Cc1ccccc1)c1ccn(c1)C

InChI:

InChI=1/C16H20N2O/c1-17(2)15(11-13-7-5-4-6-8-13)16(19)14-9-10-18(3)12-14/h4-10,12,15H,11H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4319 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -1.72989	SlogP: 1.32277	Reactive groups: 0

Topological Properties
Globularity: 0.110266	Sterimol/B1: 3.21203	Sterimol/B2: 3.92239	Sterimol/B3: 4.41947
Sterimol/B4: 5.64747	Sterimol/L: 14.9511

Surface and Volume Properties
Accessible surface: 513.232	Positive charged surface: 360.117	Negative charged surface: 153.116	Volume: 278.125
Hydrophobic surface: 414.968	Hydrophilic surface: 98.264

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:

MMs01409250
ENAMINE-ZINC03384324