MMsINC Database Search


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MMsINC code: MMs02996136

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(NCCCCCCNC(=O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C18H22N4O2/c23-17(15-5-11-19-12-6-15)21-9-3-1-2-4-10-22-18(24)16-7-13-20-14-8-16/h5-8,11-14H,1-4,9-10H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2376 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -1.76228	SlogP: 2.1968	Reactive groups: 0

Topological Properties
Globularity: 0.00596677	Sterimol/B1: 2.37508	Sterimol/B2: 2.37645	Sterimol/B3: 3.23355
Sterimol/B4: 5.28445	Sterimol/L: 23.1645

Surface and Volume Properties
Accessible surface: 638.774	Positive charged surface: 474.053	Negative charged surface: 164.721	Volume: 329.5
Hydrophobic surface: 521.763	Hydrophilic surface: 117.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.