MMsINC Database Search


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MMsINC code: MMs02628382

Type: Ionized
Formula: C₁₆H₁₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)C)Cn1cc(c2c1cccc2)C#N

InChI:

InChI=1/C16H18N4O/c1-18-6-8-19(9-7-18)16(21)12-20-11-13(10-17)14-4-2-3-5-15(14)20/h2-5,11H,6-9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0606 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -2.00864	SlogP: 0.136284	Reactive groups: 0

Topological Properties
Globularity: 0.0728724	Sterimol/B1: 3.43139	Sterimol/B2: 4.0041	Sterimol/B3: 4.15221
Sterimol/B4: 6.06364	Sterimol/L: 15.7296

Surface and Volume Properties
Accessible surface: 541.432	Positive charged surface: 379.825	Negative charged surface: 156.329	Volume: 288.125
Hydrophobic surface: 374.741	Hydrophilic surface: 166.691

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

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:

MMs02628381
PUBCHEM-ZINC00037789